(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one

C107H182N4O15 — CID 158127440

IUPAC(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one
SMILESC=C1N=C(CC[C@@H](C)[C@H]2CCC3C4C(O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)C4C(O)C[C@@]32C)NO1.CCCC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.CCC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)Cc4noc(=O)[nH]4)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H46N2O4.C27H48O3.C26H42N2O5.C26H46O3/c1-6-18-21-13-17(31)11-12-27(21,4)25-22(32)14-28(5)19(8-9-20(28)24(25)26(18)33)15(2)7-10-23-29-16(3)34-30-23;1-6-8-9-16(3)19-10-11-20-23-24(22(29)15-27(19,20)5)26(4)13-12-17(28)14-21(26)18(7-2)25(23)30;1-5-15-18-11-14(29)8-9-25(18,3)22-19(30)12-26(4)16(6-7-17(26)21(22)23(15)31)13(2)10-20-27-24(32)33-28-20;1-6-8-15(3)18-9-10-19-22-23(21(28)14-26(18,19)5)25(4)12-11-16(27)13-20(25)17(7-2)24(22)29/h15,17-22,24-26,31-33H,3,6-14H2,1-2,4-5H3,(H,29,30);16-25,28-30H,6-15H2,1-5H3;13-19,21-23,29-31H,5-12H2,1-4H3,(H,27,28,32);15-24,27-29H,6-14H2,1-5H3/t15-,17-,18-,19-,20?,21+,22?,24?,25?,26?,27+,28-;16-,17-,18-,19-,20?,21+,22?,23?,24?,25?,26+,27-;13-,14-,15-,16-,17?,18+,19?,21?,22?,23?,25+,26-;15-,16-,17-,18-,19?,20+,21?,22?,23?,24?,25+,26-/m1111/s1
InChIKeyFSIXBSAQCSYQRX-NMNWTTDPSA-N
MW1764.65 g/mol
LogP17.97
Rot. Bonds18

About (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one

(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 158127440) has the molecular formula C107H182N4O15 and a molecular weight of 1764.65 g/mol. Its IUPAC name is (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID158127440
Molecular FormulaC107H182N4O15
Molecular Weight1764.65 g/mol
Exact Mass1763.36
IUPAC Name(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one
SMILESC=C1N=C(CC[C@@H](C)[C@H]2CCC3C4C(O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)C4C(O)C[C@@]32C)NO1.CCCC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.CCC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)Cc4noc(=O)[nH]4)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H46N2O4.C27H48O3.C26H42N2O5.C26H46O3/c1-6-18-21-13-17(31)11-12-27(21,4)25-22(32)14-28(5)19(8-9-20(28)24(25)26(18)33)15(2)7-10-23-29-16(3)34-30-23;1-6-8-9-16(3)19-10-11-20-23-24(22(29)15-27(19,20)5)26(4)13-12-17(28)14-21(26)18(7-2)25(23)30;1-5-15-18-11-14(29)8-9-25(18,3)22-19(30)12-26(4)16(6-7-17(26)21(22)23(15)31)13(2)10-20-27-24(32)33-28-20;1-6-8-15(3)18-9-10-19-22-23(21(28)14-26(18,19)5)25(4)12-11-16(27)13-20(25)17(7-2)24(22)29/h15,17-22,24-26,31-33H,3,6-14H2,1-2,4-5H3,(H,29,30);16-25,28-30H,6-15H2,1-5H3;13-19,21-23,29-31H,5-12H2,1-4H3,(H,27,28,32);15-24,27-29H,6-14H2,1-5H3/t15-,17-,18-,19-,20?,21+,22?,24?,25?,26?,27+,28-;16-,17-,18-,19-,20?,21+,22?,23?,24?,25?,26+,27-;13-,14-,15-,16-,17?,18+,19?,21?,22?,23?,25+,26-;15-,16-,17-,18-,19?,20+,21?,22?,23?,24?,25+,26-/m1111/s1
InChIKeyFSIXBSAQCSYQRX-NMNWTTDPSA-N
XLogP17.97
TPSA335.27 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.65
LogP ≤ 517.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R)-2-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4H-1,2,4-oxadiazol-5-one
CID 137119875
3-[(2R)-2-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4H-1,2,4-oxadiazol-5-one
CID 137119877
3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]butyl]-1,2,4-oxadiazolidin-5-one
CID 162370488
3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-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]butyl]-4H-1,2,4-oxadiazol-5-one;methane
CID 159495587
[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]butyl]-4H-1,2,4-oxadiazol-5-one;methane
CID 158453339
(4R)-4-[(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]pentanoic acid
CID 152898836
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-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]pentanoyl]amino]acetic acid
CID 162669876
3-[(3R)-3-[(1S)-3-[(3R,4R,4aS,6R,8aS)-4-ethyl-3,6-dihydroxy-1-[(2R)-2-hydroxybutyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]cyclopentyl]butyl]-4H-1,2,4-oxadiazol-5-one
CID 139501679
(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130356154
N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide
CID 130355936
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-(2H-tetrazol-5-yl)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 121355130
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130352274

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one (CID 158127440) is (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one is C=C1N=C(CC[C@@H](C)[C@H]2CCC3C4C(O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)C4C(O)C[C@@]32C)NO1.CCCC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.CCC[C@@H](C)[C@H]1CCC2C3C(O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)Cc4noc(=O)[nH]4)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FSIXBSAQCSYQRX-NMNWTTDPSA-N. The full InChI is InChI=1S/C28H46N2O4.C27H48O3.C26H42N2O5.C26H46O3/c1-6-18-21-13-17(31)11-12-27(21,4)25-22(32)14-28(5)19(8-9-20(28)24(25)26(18)33)15(2)7-10-23-29-16(3)34-30-23;1-6-8-9-16(3)19-10-11-20-23-24(22(29)15-27(19,20)5)26(4)13-12-17(28)14-21(26)18(7-2)25(23)30;1-5-15-18-11-14(29)8-9-25(18,3)22-19(30)12-26(4)16(6-7-17(26)21(22)23(15)31)13(2)10-20-27-24(32)33-28-20;1-6-8-15(3)18-9-10-19-22-23(21(28)14-26(18,19)5)25(4)12-11-16(27)13-20(25)17(7-2)24(22)29/h15,17-22,24-26,31-33H,3,6-14H2,1-2,4-5H3,(H,29,30);16-25,28-30H,6-15H2,1-5H3;13-19,21-23,29-31H,5-12H2,1-4H3,(H,27,28,32);15-24,27-29H,6-14H2,1-5H3/t15-,17-,18-,19-,20?,21+,22?,24?,25?,26?,27+,28-;16-,17-,18-,19-,20?,21+,22?,23?,24?,25?,26+,27-;13-,14-,15-,16-,17?,18+,19?,21?,22?,23?,25+,26-;15-,16-,17-,18-,19?,20+,21?,22?,23?,24?,25+,26-/m1111/s1.
What are the key properties of (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one?
(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 1764.65 g/mol, XLogP of 17.97, 18 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-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]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-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-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-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]propyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 158127440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).