(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C30H46O2 — CID 50994471

IUPAC(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=C[C@@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C
InChIInChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,12,17,20-22,25,31H,10-11,13-16,18H2,1-8H3/t20-,21+,22-,25-,28+,29-,30+/m0/s1
InChIKeyYVQAUEKMAUFOCE-NVJJUFIRSA-N
MW438.70 g/mol
LogP7.43
Rot. Bonds4

About (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50994471) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID50994471
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=C[C@@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C
InChIInChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,12,17,20-22,25,31H,10-11,13-16,18H2,1-8H3/t20-,21+,22-,25-,28+,29-,30+/m0/s1
InChIKeyYVQAUEKMAUFOCE-NVJJUFIRSA-N
XLogP7.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3R,5S,10S,13R,14R,17R)-17-[(2R,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162977613
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 156580644
(10S,13R,14R,17R)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835389
(Z)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 46894100
(5R,10S,13R,14R,17R)-17-[(2S)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162955362
(10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 5317514
4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 75214752
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834378
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835612
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834282
[(4S,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 50994472
5-acetyloxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
CID 78117432

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 50994471) is (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC(C)=C[C@@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C.
What is the InChIKey of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YVQAUEKMAUFOCE-NVJJUFIRSA-N. The full InChI is InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,12,17,20-22,25,31H,10-11,13-16,18H2,1-8H3/t20-,21+,22-,25-,28+,29-,30+/m0/s1.
What are the key properties of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 438.70 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50994471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).