(1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

C18H28O4 — CID 11243772

IUPAC(1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2OC[C@]2(C)C(=O)[C@@H](O)C[C@@H]12
InChIInChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)3-4-12-13-8-14(20)15(21)18(13,2)9-22-16(12)17/h10-14,16,19-20H,3-9H2,1-2H3/t10-,11-,12+,13+,14+,16+,17+,18+/m1/s1
InChIKeyHRNBXXROLFNZOD-GBPRJRMISA-N
MW308.42 g/mol
LogP1.92
Rot. Bonds

About (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

(1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one (PubChem CID 11243772) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one.

Molecular Properties

Compound Name(1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one
PubChem CID11243772
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2OC[C@]2(C)C(=O)[C@@H](O)C[C@@H]12
InChIInChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)3-4-12-13-8-14(20)15(21)18(13,2)9-22-16(12)17/h10-14,16,19-20H,3-9H2,1-2H3/t10-,11-,12+,13+,14+,16+,17+,18+/m1/s1
InChIKeyHRNBXXROLFNZOD-GBPRJRMISA-N
XLogP1.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one with MolForge

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Related Compounds

(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
(1S,2S,5R,7R,10S,11S,13S,14R,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecane-5,13,14-triol
CID 11266896
(3S,8R,9S,10S,13S,14S,16R)-16-fluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54320264
(2S,4aR,4bS,6aR,8R,10aS,10bS,12aR)-2,8-dihydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,12-tetradecahydrochrysene-1,11-dione
CID 93233001
(3S,5R,8R,9S,10S,13S,14S,16S)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 16659560
(3S,5S,8R,9S,10S,13S,14S,16S)-16-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 10358929
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 70880848
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 67024949
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one?
The IUPAC name of (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one (CID 11243772) is (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one.
What is the SMILES notation for (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one?
The canonical SMILES for (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one is C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2OC[C@]2(C)C(=O)[C@@H](O)C[C@@H]12.
What is the InChIKey of (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one?
The InChIKey is HRNBXXROLFNZOD-GBPRJRMISA-N. The full InChI is InChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)3-4-12-13-8-14(20)15(21)18(13,2)9-22-16(12)17/h10-14,16,19-20H,3-9H2,1-2H3/t10-,11-,12+,13+,14+,16+,17+,18+/m1/s1.
What are the key properties of (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one?
(1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one has a molecular weight of 308.42 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-one is sourced from PubChem (CID 11243772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).