(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H44O3 — CID 134455006

IUPAC(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H]5CC6(COC6)O5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H44O3/c1-5-27(29)13-12-25(3)19(14-27)6-7-20-22-9-8-21(26(22,4)11-10-23(20)25)18(2)24-15-28(31-24)16-30-17-28/h6,18,20-24,29H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1
InChIKeyOOJLHFJQKRKMNA-ZQZWCTIGSA-N
MW428.66 g/mol
LogP5.90
Rot. Bonds3

About (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134455006) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134455006
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H]5CC6(COC6)O5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H44O3/c1-5-27(29)13-12-25(3)19(14-27)6-7-20-22-9-8-21(26(22,4)11-10-23(20)25)18(2)24-15-28(31-24)16-30-17-28/h6,18,20-24,29H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1
InChIKeyOOJLHFJQKRKMNA-ZQZWCTIGSA-N
XLogP5.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455122
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288750
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455004
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288776
(4R)-4-[(3S,8S,9S,13R,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 142332654
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 134451928
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135212163
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 153484245
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 170100403
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455095
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-6-(4-hydroxybutoxy)hexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146233879
ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
CID 145230552

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 134455006) is (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H]5CC6(COC6)O5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is OOJLHFJQKRKMNA-ZQZWCTIGSA-N. The full InChI is InChI=1S/C28H44O3/c1-5-27(29)13-12-25(3)19(14-27)6-7-20-22-9-8-21(26(22,4)11-10-23(20)25)18(2)24-15-28(31-24)16-30-17-28/h6,18,20-24,29H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 428.66 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-1,6-dioxaspiro[3.3]heptan-2-yl]ethyl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134455006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).