(1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol

C30H48O3 — CID 163152752

IUPAC(1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol
SMILESCC(C)=CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C
InChIInChI=1S/C30H48O3/c1-18(2)9-10-21(31)19(3)20-13-15-27(6)23-12-11-22-26(4,5)24(32)14-16-28(22,7)30(23)25(33-30)17-29(20,27)8/h9,12,19-22,24-25,31-32H,10-11,13-17H2,1-8H3/t19-,20+,21+,22-,24-,25+,27-,28-,29+,30-/m0/s1
InChIKeyNYYZVQZHJNJIDY-IOBLYPHQSA-N
MW456.71 g/mol
LogP6.44
Rot. Bonds4

About (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol

(1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol (PubChem CID 163152752) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol
PubChem CID163152752
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol
SMILESCC(C)=CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C
InChIInChI=1S/C30H48O3/c1-18(2)9-10-21(31)19(3)20-13-15-27(6)23-12-11-22-26(4,5)24(32)14-16-28(22,7)30(23)25(33-30)17-29(20,27)8/h9,12,19-22,24-25,31-32H,10-11,13-17H2,1-8H3/t19-,20+,21+,22-,24-,25+,27-,28-,29+,30-/m0/s1
InChIKeyNYYZVQZHJNJIDY-IOBLYPHQSA-N
XLogP6.44
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-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 90670063
17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175886343
[2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
CID 635503
(3S,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 91472046
6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol
CID 163065803
7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-6-ol
CID 14137684
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 162930199
(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
(3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155377124
(3S,10S,13R,14R,17R)-17-[(2S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155376854
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-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 10646877

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol?
The IUPAC name of (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol (CID 163152752) is (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol.
What is the SMILES notation for (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol?
The canonical SMILES for (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol is CC(C)=CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C.
What is the InChIKey of (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol?
The InChIKey is NYYZVQZHJNJIDY-IOBLYPHQSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)9-10-21(31)19(3)20-13-15-27(6)23-12-11-22-26(4,5)24(32)14-16-28(22,7)30(23)25(33-30)17-29(20,27)8/h9,12,19-22,24-25,31-32H,10-11,13-17H2,1-8H3/t19-,20+,21+,22-,24-,25+,27-,28-,29+,30-/m0/s1.
What are the key properties of (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol?
(1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol has a molecular weight of 456.71 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-ol is sourced from PubChem (CID 163152752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).