(3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C141H206N2O19 — CID 162066796

IUPAC(3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC.C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC(=O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC(=O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccn3)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H36N2O2.C19H30O4.C19H24O3.C19H30O3.C19H28O3.C19H28O2.C19H24O2.C2H6/c1-24-10-8-18(28)13-16(24)14-21(29)23-19-6-7-22(25(19,2)11-9-20(23)24)27-15-17-5-3-4-12-26-17;1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18;1-18-7-5-10(20)9-13(18)16-17(22-16)15-11-3-4-14(21)19(11,2)8-6-12(15)18;2*1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18;2*1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;1-2/h3-5,12,16,18-21,23,28-29H,6-11,13-15H2,1-2H3;10-14,16-17,20-21,23H,3-9H2,1-2H3;9,11-12,15-17H,3-8H2,1-2H3;11-15,17,20-21H,3-10H2,1-2H3;11,13-15,17,21H,3-10H2,1-2H3;3,13-16,20H,4-11H2,1-2H3;3-4,11,14-16H,5-10H2,1-2H3;1-2H3/b27-22+;;;;;;;/t16-,18+,19-,20-,21+,23-,24-,25-;10-,11+,12-,13-,14+,16+,17-,18-,19-;11-,12-,15-,16+,17-,18+,19-;11-,12+,13-,14-,15+,17-,18-,19-;11-,13-,14-,15+,17-,18-,19-;13-,14-,15-,16-,18-,19-;14-,15-,16-,18-,19-;/m0000000./s1
InChIKeyZAOHLIHZHTWBAG-INNDXRHRSA-N
MW2233.19 g/mol
LogP24.21
Rot. Bonds2

About (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 162066796) has the molecular formula C141H206N2O19 and a molecular weight of 2233.19 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID162066796
Molecular FormulaC141H206N2O19
Molecular Weight2233.19 g/mol
Exact Mass2231.52
IUPAC Name(3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC.C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC(=O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC(=O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccn3)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H36N2O2.C19H30O4.C19H24O3.C19H30O3.C19H28O3.C19H28O2.C19H24O2.C2H6/c1-24-10-8-18(28)13-16(24)14-21(29)23-19-6-7-22(25(19,2)11-9-20(23)24)27-15-17-5-3-4-12-26-17;1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18;1-18-7-5-10(20)9-13(18)16-17(22-16)15-11-3-4-14(21)19(11,2)8-6-12(15)18;2*1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18;2*1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;1-2/h3-5,12,16,18-21,23,28-29H,6-11,13-15H2,1-2H3;10-14,16-17,20-21,23H,3-9H2,1-2H3;9,11-12,15-17H,3-8H2,1-2H3;11-15,17,20-21H,3-10H2,1-2H3;11,13-15,17,21H,3-10H2,1-2H3;3,13-16,20H,4-11H2,1-2H3;3-4,11,14-16H,5-10H2,1-2H3;1-2H3/b27-22+;;;;;;;/t16-,18+,19-,20-,21+,23-,24-,25-;10-,11+,12-,13-,14+,16+,17-,18-,19-;11-,12-,15-,16+,17-,18+,19-;11-,12+,13-,14-,15+,17-,18-,19-;11-,13-,14-,15+,17-,18-,19-;13-,14-,15-,16-,18-,19-;14-,15-,16-,18-,19-;/m0000000./s1
InChIKeyZAOHLIHZHTWBAG-INNDXRHRSA-N
XLogP24.21
TPSA373.48 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds2
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002233.19
LogP ≤ 524.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 162066796) is (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CC.C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC(=O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CCC(=O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccn3)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is ZAOHLIHZHTWBAG-INNDXRHRSA-N. The full InChI is InChI=1S/C25H36N2O2.C19H30O4.C19H24O3.C19H30O3.C19H28O3.C19H28O2.C19H24O2.C2H6/c1-24-10-8-18(28)13-16(24)14-21(29)23-19-6-7-22(25(19,2)11-9-20(23)24)27-15-17-5-3-4-12-26-17;1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18;1-18-7-5-10(20)9-13(18)16-17(22-16)15-11-3-4-14(21)19(11,2)8-6-12(15)18;2*1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18;2*1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;1-2/h3-5,12,16,18-21,23,28-29H,6-11,13-15H2,1-2H3;10-14,16-17,20-21,23H,3-9H2,1-2H3;9,11-12,15-17H,3-8H2,1-2H3;11-15,17,20-21H,3-10H2,1-2H3;11,13-15,17,21H,3-10H2,1-2H3;3,13-16,20H,4-11H2,1-2H3;3-4,11,14-16H,5-10H2,1-2H3;1-2H3/b27-22+;;;;;;;/t16-,18+,19-,20-,21+,23-,24-,25-;10-,11+,12-,13-,14+,16+,17-,18-,19-;11-,12-,15-,16+,17-,18+,19-;11-,12+,13-,14-,15+,17-,18-,19-;11-,13-,14-,15+,17-,18-,19-;13-,14-,15-,16-,18-,19-;14-,15-,16-,18-,19-;/m0000000./s1.
What are the key properties of (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 2233.19 g/mol, XLogP of 24.21, 2 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione;(3R,5S,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol;ethane;(5R,7R,8R,9S,10S,13S,14S)-7-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5S,7R,8R,9S,10S,12R,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 162066796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).