(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C88H154O10 — CID 158553707

About (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 158553707) has the molecular formula C88H154O10 and a molecular weight of 1372.19 g/mol. Its IUPAC name is (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 158553707
• Molecular Formula: C88H154O10
• Molecular Weight: 1372.19 g/mol
• Exact Mass: 1371.15
• IUPAC Name: (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C.C.C.CCC(O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C.COC[C@]12CC[C@](C)(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12.COC[C@]12CC[C@](C)(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC3(O)CC3)CC[C@@H]12
• InChI: InChI=1S/C30H52O3.C28H46O3.C27H44O4.3CH4/c1-7-29(32,8-2)16-13-21(3)24-11-12-25-23-10-9-22-19-27(4,31)17-18-30(22,20-33-6)26(23)14-15-28(24,25)5;1-19(9-12-27(30)14-15-27)22-7-8-23-21-6-5-20-17-25(2,29)13-16-28(20,18-31-4)24(21)10-11-26(22,23)3;1-18(6-11-24(28)31-5)21-9-10-22-20-8-7-19-16-25(2,29)14-15-27(19,17-30-4)23(20)12-13-26(21,22)3;;;/h9,21,23-26,31-32H,7-8,10-20H2,1-6H3;5,19,21-24,29-30H,6-18H2,1-4H3;7,18,20-23,29H,6,8-17H2,1-5H3;3*1H4/t21-,23+,24-,25+,26+,27+,28-,30-;19-,21+,22-,23+,24+,25+,26-,28-;18-,20+,21-,22+,23+,25+,26-,27-;;;/m111.../s1
• InChIKey: HQAHTMRRYCGSIT-XWHKMBDZSA-N
• XLogP: 20.23
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1372.19
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 158553707) is (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is C.C.C.CCC(O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C.COC[C@]12CC[C@](C)(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12.COC[C@]12CC[C@](C)(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC3(O)CC3)CC[C@@H]12.

What is the InChIKey of (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is HQAHTMRRYCGSIT-XWHKMBDZSA-N. The full InChI is InChI=1S/C30H52O3.C28H46O3.C27H44O4.3CH4/c1-7-29(32,8-2)16-13-21(3)24-11-12-25-23-10-9-22-19-27(4,31)17-18-30(22,20-33-6)26(23)14-15-28(24,25)5;1-19(9-12-27(30)14-15-27)22-7-8-23-21-6-5-20-17-25(2,29)13-16-28(20,18-31-4)24(21)10-11-26(22,23)3;1-18(6-11-24(28)31-5)21-9-10-22-20-8-7-19-16-25(2,29)14-15-27(19,17-30-4)23(20)12-13-26(21,22)3;;;/h9,21,23-26,31-32H,7-8,10-20H2,1-6H3;5,19,21-24,29-30H,6-18H2,1-4H3;7,18,20-23,29H,6,8-17H2,1-5H3;3*1H4/t21-,23+,24-,25+,26+,27+,28-,30-;19-,21+,22-,23+,24+,25+,26-,28-;18-,20+,21-,22+,23+,25+,26-,27-;;;/m111.../s1.

What are the key properties of (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1372.19 g/mol, XLogP of 20.23, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclopropyl)butan-2-yl]-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 158553707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).