2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

C30H48O4 — CID 25063117

IUPAC2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
SMILESCC(C)=CCCC(C(=O)O)[C@@H]1[C@@H](O)C[C@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)C3CC[C@@]12C
InChIInChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31-32H,8,10,12-17H2,1-7H3,(H,33,34)/t19?,20?,22-,23?,24+,25+,28+,29-,30+/m0/s1
InChIKeyIOPZFWUTZDYRHQ-BGJULXOQSA-N
MW472.71 g/mol
LogP6.37
Rot. Bonds5

About 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (PubChem CID 25063117) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
PubChem CID25063117
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
SMILESCC(C)=CCCC(C(=O)O)[C@@H]1[C@@H](O)C[C@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)C3CC[C@@]12C
InChIInChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31-32H,8,10,12-17H2,1-7H3,(H,33,34)/t19?,20?,22-,23?,24+,25+,28+,29-,30+/m0/s1
InChIKeyIOPZFWUTZDYRHQ-BGJULXOQSA-N
XLogP6.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid with MolForge

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Related Compounds

(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(3R)-7-methyl-2-oxooct-6-en-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 44559093
methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 21147344
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361
methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 163061130
methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
CID 163061126
6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-en-2-yl formate
CID 162853995
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10623093
(2R)-2-[(3S,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 91454084
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
CID 162954195

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The IUPAC name of 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (CID 25063117) is 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.
What is the SMILES notation for 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The canonical SMILES for 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is CC(C)=CCCC(C(=O)O)[C@@H]1[C@@H](O)C[C@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)C3CC[C@@]12C.
What is the InChIKey of 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The InChIKey is IOPZFWUTZDYRHQ-BGJULXOQSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31-32H,8,10,12-17H2,1-7H3,(H,33,34)/t19?,20?,22-,23?,24+,25+,28+,29-,30+/m0/s1.
What are the key properties of 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid has a molecular weight of 472.71 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is sourced from PubChem (CID 25063117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).