(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one

C27H44O3 — CID 15252481

IUPAC(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
SMILESCC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-15(2)12-22(28)24(30)16(3)19-6-7-20-18-13-23(29)27-14-17(27)8-11-26(27,5)21(18)9-10-25(19,20)4/h15-22,24,28,30H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,24+,25+,26+,27-/m0/s1
InChIKeyJATHOHATQVBTTO-QAQKJOISSA-N
MW416.65 g/mol
LogP5.23
Rot. Bonds5

About (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one

(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one (PubChem CID 15252481) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one.

Molecular Properties

Compound Name(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
PubChem CID15252481
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
SMILESCC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-15(2)12-22(28)24(30)16(3)19-6-7-20-18-13-23(29)27-14-17(27)8-11-26(27,5)21(18)9-10-25(19,20)4/h15-22,24,28,30H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,24+,25+,26+,27-/m0/s1
InChIKeyJATHOHATQVBTTO-QAQKJOISSA-N
XLogP5.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one with MolForge

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Related Compounds

(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4R)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239301
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4S)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239302
methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate
CID 14053285
(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
CID 102373382
(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 18634624
(4R,5R,6S)-6-[(1'S,2'R,5'R,7'R,10'S,11'S,14'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,8'-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane]-14'-yl]-4,5-dihydroxyheptan-2-one
CID 15252478
(2S,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10696547
(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5272669
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039044
(2R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 102510706
(5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 101210998
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039037

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The IUPAC name of (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one (CID 15252481) is (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one.
What is the SMILES notation for (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The canonical SMILES for (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one is CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The InChIKey is JATHOHATQVBTTO-QAQKJOISSA-N. The full InChI is InChI=1S/C27H44O3/c1-15(2)12-22(28)24(30)16(3)19-6-7-20-18-13-23(29)27-14-17(27)8-11-26(27,5)21(18)9-10-25(19,20)4/h15-22,24,28,30H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,24+,25+,26+,27-/m0/s1.
What are the key properties of (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one has a molecular weight of 416.65 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one is sourced from PubChem (CID 15252481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).