(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

C25H36O4 — CID 44587547

IUPAC(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
SMILESC[C@@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O4/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/h4,8,11,14-15,17-19,21,23,26-27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t15-,17+,18+,19-,21+,23+,24+,25+/m1/s1
InChIKeyQZAMIRPHNVBTIV-HRXCHONESA-N
MW400.56 g/mol
LogP3.71
Rot. Bonds3

About (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

(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 (PubChem CID 44587547) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44587547
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(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
SMILESC[C@@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H36O4/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/h4,8,11,14-15,17-19,21,23,26-27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t15-,17+,18+,19-,21+,23+,24+,25+/m1/s1
InChIKeyQZAMIRPHNVBTIV-HRXCHONESA-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,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 with MolForge

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Related Compounds

(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,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
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
[(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
(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
(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
(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 89122098
(2S)-N-tert-butyl-2-[(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
CID 24801251
17-(5-hydroxy-5-propan-2-ylhept-6-en-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 163021788

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is QZAMIRPHNVBTIV-HRXCHONESA-N. The full InChI is InChI=1S/C25H36O4/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/h4,8,11,14-15,17-19,21,23,26-27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t15-,17+,18+,19-,21+,23+,24+,25+/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 44587547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).