(4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

C31H54O3 — CID 163516286

IUPAC(4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCC(C)[C@@H](O)CC[C@@]1(C)CCC[C@]2(C)C1CCC1C3C(C(C)(C)C)CC[C@]3(C(=O)O)CC[C@]12C
InChIInChI=1S/C31H54O3/c1-20(2)23(32)13-16-28(6)14-9-15-30(8)24(28)11-10-22-25-21(27(3,4)5)12-17-31(25,26(33)34)19-18-29(22,30)7/h20-25,32H,9-19H2,1-8H3,(H,33,34)/t21?,22?,23-,24?,25?,28+,29+,30+,31-/m0/s1
InChIKeyDHAMRWZESOVFOT-ZBRTZYDPSA-N
MW474.77 g/mol
LogP7.95
Rot. Bonds5

About (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

(4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (PubChem CID 163516286) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.

Molecular Properties

Compound Name(4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
PubChem CID163516286
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCC(C)[C@@H](O)CC[C@@]1(C)CCC[C@]2(C)C1CCC1C3C(C(C)(C)C)CC[C@]3(C(=O)O)CC[C@]12C
InChIInChI=1S/C31H54O3/c1-20(2)23(32)13-16-28(6)14-9-15-30(8)24(28)11-10-22-25-21(27(3,4)5)12-17-31(25,26(33)34)19-18-29(22,30)7/h20-25,32H,9-19H2,1-8H3,(H,33,34)/t21?,22?,23-,24?,25?,28+,29+,30+,31-/m0/s1
InChIKeyDHAMRWZESOVFOT-ZBRTZYDPSA-N
XLogP7.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid with MolForge

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Related Compounds

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5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The IUPAC name of (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (CID 163516286) is (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.
What is the SMILES notation for (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The canonical SMILES for (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is CC(C)[C@@H](O)CC[C@@]1(C)CCC[C@]2(C)C1CCC1C3C(C(C)(C)C)CC[C@]3(C(=O)O)CC[C@]12C.
What is the InChIKey of (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The InChIKey is DHAMRWZESOVFOT-ZBRTZYDPSA-N. The full InChI is InChI=1S/C31H54O3/c1-20(2)23(32)13-16-28(6)14-9-15-30(8)24(28)11-10-22-25-21(27(3,4)5)12-17-31(25,26(33)34)19-18-29(22,30)7/h20-25,32H,9-19H2,1-8H3,(H,33,34)/t21?,22?,23-,24?,25?,28+,29+,30+,31-/m0/s1.
What are the key properties of (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
(4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid has a molecular weight of 474.77 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is sourced from PubChem (CID 163516286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).