2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C178H313N9O23S — CID 159306222

IUPAC2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCO[C@H]1C[C@H]2[C@@H]([C@H](OCC=C)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H]([C@@H](C)CCCC)[C@@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN=[N+]=[N-])C[C@@H]4C[C@H](OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](OCCN=[N+]=[N-])[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO)C[C@@H]4C[C@H](OCCO)CC[C@]4(C)[C@H]3C[C@H](OCCO)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOS(C)(=O)=O)C[C@@H]4C[C@H](OCCC)CC[C@]4(C)[C@H]3C[C@H](OCCC)[C@]12C
InChIInChI=1S/C34H62O6S.C32H54O2.C31H53N9O3.C31H56O6.2C25H44O3/c1-8-11-12-24(4)27-13-14-28-32-29(23-31(34(27,28)6)39-18-10-3)33(5)16-15-26(37-17-9-2)21-25(33)22-30(32)38-19-20-40-41(7,35)36;1-8-11-12-23(5)25-13-14-26-30-27(21-29(32(25,26)7)34-18-10-3)31(6)16-15-22(4)19-24(31)20-28(30)33-17-9-2;1-5-6-7-21(2)24-8-9-25-29-26(20-28(31(24,25)4)43-17-14-37-40-34)30(3)11-10-23(41-15-12-35-38-32)18-22(30)19-27(29)42-16-13-36-39-33;1-5-6-7-21(2)24-8-9-25-29-26(20-28(31(24,25)4)37-17-14-34)30(3)11-10-23(35-15-12-32)18-22(30)19-27(29)36-16-13-33;2*1-5-6-7-15(2)18-8-9-19-23-20(14-22(28)25(18,19)4)24(3)11-10-17(26)12-16(24)13-21(23)27/h24-32H,8-23H2,1-7H3;9-10,22-30H,2-3,8,11-21H2,1,4-7H3;21-29H,5-20H2,1-4H3;21-29,32-34H,5-20H2,1-4H3;2*15-23,26-28H,5-14H2,1-4H3/t24-,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+;22-,23+,24+,25-,26+,27+,28-,29+,30+,31+,32-;2*21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+;2*15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25+/m010000/s1
InChIKeyLBYJTSLEHMNZKO-XDDHYTFYSA-N
MW2979.57 g/mol
LogP39.26
Rot. Bonds62

About 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 159306222) has the molecular formula C178H313N9O23S and a molecular weight of 2979.57 g/mol. Its IUPAC name is 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID159306222
Molecular FormulaC178H313N9O23S
Molecular Weight2979.57 g/mol
Exact Mass2977.33
IUPAC Name2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCO[C@H]1C[C@H]2[C@@H]([C@H](OCC=C)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H]([C@@H](C)CCCC)[C@@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN=[N+]=[N-])C[C@@H]4C[C@H](OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](OCCN=[N+]=[N-])[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO)C[C@@H]4C[C@H](OCCO)CC[C@]4(C)[C@H]3C[C@H](OCCO)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOS(C)(=O)=O)C[C@@H]4C[C@H](OCCC)CC[C@]4(C)[C@H]3C[C@H](OCCC)[C@]12C
InChIInChI=1S/C34H62O6S.C32H54O2.C31H53N9O3.C31H56O6.2C25H44O3/c1-8-11-12-24(4)27-13-14-28-32-29(23-31(34(27,28)6)39-18-10-3)33(5)16-15-26(37-17-9-2)21-25(33)22-30(32)38-19-20-40-41(7,35)36;1-8-11-12-23(5)25-13-14-26-30-27(21-29(32(25,26)7)34-18-10-3)31(6)16-15-22(4)19-24(31)20-28(30)33-17-9-2;1-5-6-7-21(2)24-8-9-25-29-26(20-28(31(24,25)4)43-17-14-37-40-34)30(3)11-10-23(41-15-12-35-38-32)18-22(30)19-27(29)42-16-13-36-39-33;1-5-6-7-21(2)24-8-9-25-29-26(20-28(31(24,25)4)37-17-14-34)30(3)11-10-23(35-15-12-32)18-22(30)19-27(29)36-16-13-33;2*1-5-6-7-15(2)18-8-9-19-23-20(14-22(28)25(18,19)4)24(3)11-10-17(26)12-16(24)13-21(23)27/h24-32H,8-23H2,1-7H3;9-10,22-30H,2-3,8,11-21H2,1,4-7H3;21-29H,5-20H2,1-4H3;21-29,32-34H,5-20H2,1-4H3;2*15-23,26-28H,5-14H2,1-4H3/t24-,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+;22-,23+,24+,25-,26+,27+,28-,29+,30+,31+,32-;2*21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+;2*15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25+/m010000/s1
InChIKeyLBYJTSLEHMNZKO-XDDHYTFYSA-N
XLogP39.26
TPSA473.25 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds62
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002979.57
LogP ≤ 539.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate
CID 76723539
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 158704239
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 58225183
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 58942801
(3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 160754576
(4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 91606838
2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol
CID 118241372
(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 71173730
1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 90910658
2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
CID 118241388
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 132524711
[(4S)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 139024162

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 159306222) is 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=CCO[C@H]1C[C@H]2[C@@H]([C@H](OCC=C)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H]([C@@H](C)CCCC)[C@@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN=[N+]=[N-])C[C@@H]4C[C@H](OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](OCCN=[N+]=[N-])[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO)C[C@@H]4C[C@H](OCCO)CC[C@]4(C)[C@H]3C[C@H](OCCO)[C@]12C.CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCOS(C)(=O)=O)C[C@@H]4C[C@H](OCCC)CC[C@]4(C)[C@H]3C[C@H](OCCC)[C@]12C.
What is the InChIKey of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is LBYJTSLEHMNZKO-XDDHYTFYSA-N. The full InChI is InChI=1S/C34H62O6S.C32H54O2.C31H53N9O3.C31H56O6.2C25H44O3/c1-8-11-12-24(4)27-13-14-28-32-29(23-31(34(27,28)6)39-18-10-3)33(5)16-15-26(37-17-9-2)21-25(33)22-30(32)38-19-20-40-41(7,35)36;1-8-11-12-23(5)25-13-14-26-30-27(21-29(32(25,26)7)34-18-10-3)31(6)16-15-22(4)19-24(31)20-28(30)33-17-9-2;1-5-6-7-21(2)24-8-9-25-29-26(20-28(31(24,25)4)43-17-14-37-40-34)30(3)11-10-23(41-15-12-35-38-32)18-22(30)19-27(29)42-16-13-36-39-33;1-5-6-7-21(2)24-8-9-25-29-26(20-28(31(24,25)4)37-17-14-34)30(3)11-10-23(35-15-12-32)18-22(30)19-27(29)36-16-13-33;2*1-5-6-7-15(2)18-8-9-19-23-20(14-22(28)25(18,19)4)24(3)11-10-17(26)12-16(24)13-21(23)27/h24-32H,8-23H2,1-7H3;9-10,22-30H,2-3,8,11-21H2,1,4-7H3;21-29H,5-20H2,1-4H3;21-29,32-34H,5-20H2,1-4H3;2*15-23,26-28H,5-14H2,1-4H3/t24-,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+;22-,23+,24+,25-,26+,27+,28-,29+,30+,31+,32-;2*21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+;2*15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25+/m010000/s1.
What are the key properties of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 2979.57 g/mol, XLogP of 39.26, 62 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-7,12-bis(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-3,12-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethyl methanesulfonate;bis((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol);(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-7,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 159306222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).