(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

C25H36O4 — CID 25017452

IUPAC(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
SMILESC/C(=C\[C@H](O)[C@@H](C)O)C1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C25H36O4/c1-14(10-23(28)15(2)26)21-6-7-22-20-13-24(29)17-11-16(4-5-18(27)12-17)19(20)8-9-25(21,22)3/h4,10,13,15,17-19,21-23,26-28H,5-9,11-12H2,1-3H3/b14-10+/t15-,17+,18+,19-,21?,22+,23+,25-/m1/s1
InChIKeyHDGOYEAHQQCXLC-BASQPFFBSA-N
MW400.56 g/mol
LogP3.71
Rot. Bonds3

About (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

(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 (PubChem CID 25017452) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25017452
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(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
SMILESC/C(=C\[C@H](O)[C@@H](C)O)C1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C25H36O4/c1-14(10-23(28)15(2)26)21-6-7-22-20-13-24(29)17-11-16(4-5-18(27)12-17)19(20)8-9-25(21,22)3/h4,10,13,15,17-19,21-23,26-28H,5-9,11-12H2,1-3H3/b14-10+/t15-,17+,18+,19-,21?,22+,23+,25-/m1/s1
InChIKeyHDGOYEAHQQCXLC-BASQPFFBSA-N
XLogP3.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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,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,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,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
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
CID 162411346
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\[C@H](O)[C@@H](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,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?
The InChIKey is HDGOYEAHQQCXLC-BASQPFFBSA-N. The full InChI is InChI=1S/C25H36O4/c1-14(10-23(28)15(2)26)21-6-7-22-20-13-24(29)17-11-16(4-5-18(27)12-17)19(20)8-9-25(21,22)3/h4,10,13,15,17-19,21-23,26-28H,5-9,11-12H2,1-3H3/b14-10+/t15-,17+,18+,19-,21?,22+,23+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.56 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25017452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).