15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one

C25H34O3 — CID 162885239

IUPAC15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
SMILESCC=CC1OC1(C)C1CCC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C
InChIInChI=1S/C25H34O3/c1-4-5-23-25(3,28-23)22-9-8-20-19-14-21(27)16-12-15(6-7-17(26)13-16)18(19)10-11-24(20,22)2/h4-6,14,16-18,20,22-23,26H,7-13H2,1-3H3
InChIKeyQCMSHZCOLRBKOM-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.76
Rot. Bonds2

About 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one

15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one (PubChem CID 162885239) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one.

Molecular Properties

Compound Name15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
PubChem CID162885239
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
SMILESCC=CC1OC1(C)C1CCC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C
InChIInChI=1S/C25H34O3/c1-4-5-23-25(3,28-23)22-9-8-20-19-14-21(27)16-12-15(6-7-17(26)13-16)18(19)10-11-24(20,22)2/h4-6,14,16-18,20,22-23,26H,7-13H2,1-3H3
InChIKeyQCMSHZCOLRBKOM-UHFFFAOYSA-N
XLogP4.76
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.76
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'}

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Related Compounds

(2R,5R,9R,13S,15S)-6-[(E,4S,5R)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
CID 25017452
(2R,5S,9R,13S,15S)-15-hydroxy-6-[(E,2S)-2-hydroxy-5-oxohex-3-en-2-yl]-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
CID 25017180
(2R,5R,6R,9R,13S,15S)-15-hydroxy-6-[(Z,4S,5R)-5-hydroxy-4-methoxyhex-2-en-2-yl]-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
CID 162864579
(2R,5R,6R,9R,13S,15S)-15-hydroxy-6-[(4S,5S)-5-hydroxy-4-methoxyhex-2-en-2-yl]-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
CID 162864582
(2R,5S,6S,9R,13S,15S)-6-[(E,2S,5R)-2,5-dihydroxyhex-3-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
CID 44587547
[(E)-5-[(2R,5R,6R,9R,13S,15S)-15-hydroxy-5-methyl-12-oxo-6-tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dienyl]hex-4-en-3-yl] acetate
CID 170990058
[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
CID 177414773
(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
CID 162411346
(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162919395
5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one
CID 10743997
(2R,3S,5S,9S,10S,13R,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 177392492
(1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one
CID 99576145

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one?
The IUPAC name of 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one (CID 162885239) is 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one.
What is the SMILES notation for 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one?
The canonical SMILES for 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one is CC=CC1OC1(C)C1CCC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C.
What is the InChIKey of 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one?
The InChIKey is QCMSHZCOLRBKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-4-5-23-25(3,28-23)22-9-8-20-19-14-21(27)16-12-15(6-7-17(26)13-16)18(19)10-11-24(20,22)2/h4-6,14,16-18,20,22-23,26H,7-13H2,1-3H3.
What are the key properties of 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one?
15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one has a molecular weight of 382.54 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-5-methyl-6-(2-methyl-3-prop-1-enyloxiran-2-yl)tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one is sourced from PubChem (CID 162885239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).