(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

C25H34O4 — CID 25017180

IUPAC(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
SMILESCC(=O)/C=C/[C@](C)(O)C1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C25H34O4/c1-15(26)8-11-25(3,29)23-7-6-21-20-14-22(28)17-12-16(4-5-18(27)13-17)19(20)9-10-24(21,23)2/h4,8,11,14,17-19,21,23,27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t17-,18-,19+,21-,23?,24-,25-/m0/s1
InChIKeyWOZMJGMMXWPGLC-USHLVXFWSA-N
MW398.54 g/mol
LogP3.92
Rot. Bonds3

About (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

(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 (PubChem CID 25017180) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25017180
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(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
SMILESCC(=O)/C=C/[C@](C)(O)C1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C25H34O4/c1-15(26)8-11-25(3,29)23-7-6-21-20-14-22(28)17-12-16(4-5-18(27)13-17)19(20)9-10-24(21,23)2/h4,8,11,14,17-19,21,23,27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t17-,18-,19+,21-,23?,24-,25-/m0/s1
InChIKeyWOZMJGMMXWPGLC-USHLVXFWSA-N
XLogP3.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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,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
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,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
[(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,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
(3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169180129
[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
CID 177414773
(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 118530170
(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 138503373
(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
CID 162411346
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)/C=C/[C@](C)(O)C1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is WOZMJGMMXWPGLC-USHLVXFWSA-N. The full InChI is InChI=1S/C25H34O4/c1-15(26)8-11-25(3,29)23-7-6-21-20-14-22(28)17-12-16(4-5-18(27)13-17)19(20)9-10-24(21,23)2/h4,8,11,14,17-19,21,23,27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t17-,18-,19+,21-,23?,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.54 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25017180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).