[(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

C27H38O4 — CID 170990058

IUPAC[(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
SMILESCCC(/C=C(\C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C)OC(C)=O
InChIInChI=1S/C27H38O4/c1-5-21(31-17(3)28)12-16(2)24-8-9-25-23-15-26(30)19-13-18(6-7-20(29)14-19)22(23)10-11-27(24,25)4/h6,12,15,19-22,24-25,29H,5,7-11,13-14H2,1-4H3/b16-12+/t19-,20-,21?,22+,24+,25-,27+/m0/s1
InChIKeyQTMJBIFANUPHNB-QENODPBDSA-N
MW426.60 g/mol
LogP5.31
Rot. Bonds4

About [(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

[(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 (PubChem CID 170990058) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170990058
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name[(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
SMILESCCC(/C=C(\C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C)OC(C)=O
InChIInChI=1S/C27H38O4/c1-5-21(31-17(3)28)12-16(2)24-8-9-25-23-15-26(30)19-13-18(6-7-20(29)14-19)22(23)10-11-27(24,25)4/h6,12,15,19-22,24-25,29H,5,7-11,13-14H2,1-4H3/b16-12+/t19-,20-,21?,22+,24+,25-,27+/m0/s1
InChIKeyQTMJBIFANUPHNB-QENODPBDSA-N
XLogP5.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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

(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,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,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
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
(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
(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
[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
CID 177414773
(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 138509950
(2S,3R,5R,6E,10R,13S,17S)-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 144963240
methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 57180932
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(/C=C(\C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is QTMJBIFANUPHNB-QENODPBDSA-N. The full InChI is InChI=1S/C27H38O4/c1-5-21(31-17(3)28)12-16(2)24-8-9-25-23-15-26(30)19-13-18(6-7-20(29)14-19)22(23)10-11-27(24,25)4/h6,12,15,19-22,24-25,29H,5,7-11,13-14H2,1-4H3/b16-12+/t19-,20-,21?,22+,24+,25-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 426.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170990058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).