(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one

C19H26O3 — CID 166941822

IUPAC(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one
SMILESC[C@]12CCC(O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-10(20)9-13(18)16-17(22-16)15-11-3-4-14(21)19(11,2)8-6-12(15)18/h9-12,15-17,20H,3-8H2,1-2H3/t10?,11-,12-,15-,16+,17-,18+,19-/m0/s1
InChIKeyJOTMBKMJDLXNNU-KTNYRNMXSA-N
MW302.41 g/mol
LogP2.87
Rot. Bonds

About (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one

(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one (PubChem CID 166941822) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one.

Molecular Properties

Compound Name(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one
PubChem CID166941822
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one
SMILESC[C@]12CCC(O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-10(20)9-13(18)16-17(22-16)15-11-3-4-14(21)19(11,2)8-6-12(15)18/h9-12,15-17,20H,3-8H2,1-2H3/t10?,11-,12-,15-,16+,17-,18+,19-/m0/s1
InChIKeyJOTMBKMJDLXNNU-KTNYRNMXSA-N
XLogP2.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one with MolForge

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Related Compounds

(3S,6R,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 15341083
(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione
CID 88861531
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide
CID 22859495
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate
CID 58711065
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 10086122

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one?
The IUPAC name of (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one (CID 166941822) is (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one.
What is the SMILES notation for (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one?
The canonical SMILES for (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one is C[C@]12CCC(O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one?
The InChIKey is JOTMBKMJDLXNNU-KTNYRNMXSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-7-5-10(20)9-13(18)16-17(22-16)15-11-3-4-14(21)19(11,2)8-6-12(15)18/h9-12,15-17,20H,3-8H2,1-2H3/t10?,11-,12-,15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one?
(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one has a molecular weight of 302.41 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one is sourced from PubChem (CID 166941822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).