(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C26H38O3 — CID 24886168

IUPAC(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)[C@H]4c4ccoc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C26H38O3/c1-23(2)18-6-10-25(4)19(24(18,3)12-8-21(23)28)7-11-26(5)20(25)14-17(27)22(26)16-9-13-29-15-16/h9,13,15,18-22,28H,6-8,10-12,14H2,1-5H3/t18-,19+,20-,21-,22+,24-,25+,26+/m0/s1
InChIKeyINNRLXMRWQDAAI-VIWSPEOZSA-N
MW398.59 g/mol
LogP5.97
Rot. Bonds1

About (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 24886168) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID24886168
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)[C@H]4c4ccoc4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C26H38O3/c1-23(2)18-6-10-25(4)19(24(18,3)12-8-21(23)28)7-11-26(5)20(25)14-17(27)22(26)16-9-13-29-15-16/h9,13,15,18-22,28H,6-8,10-12,14H2,1-5H3/t18-,19+,20-,21-,22+,24-,25+,26+/m0/s1
InChIKeyINNRLXMRWQDAAI-VIWSPEOZSA-N
XLogP5.97
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 24886168) is (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)[C@H]4c4ccoc4)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is INNRLXMRWQDAAI-VIWSPEOZSA-N. The full InChI is InChI=1S/C26H38O3/c1-23(2)18-6-10-25(4)19(24(18,3)12-8-21(23)28)7-11-26(5)20(25)14-17(27)22(26)16-9-13-29-15-16/h9,13,15,18-22,28H,6-8,10-12,14H2,1-5H3/t18-,19+,20-,21-,22+,24-,25+,26+/m0/s1.
What are the key properties of (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 398.59 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 24886168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).