(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

C18H30O4 — CID 11266896

IUPAC(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
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CO[C@@H]12
InChIInChI=1S/C18H30O4/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/h10-16,19-21H,3-9H2,1-2H3/t10-,11-,12+,13+,14+,15+,16+,17+,18+/m1/s1
InChIKeyUDVLKUDWGRFIDJ-QKRPOWTLSA-N
MW310.43 g/mol
LogP1.71
Rot. Bonds

About (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

(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 (PubChem CID 11266896) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11266896
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(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
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CO[C@@H]12
InChIInChI=1S/C18H30O4/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/h10-16,19-21H,3-9H2,1-2H3/t10-,11-,12+,13+,14+,15+,16+,17+,18+/m1/s1
InChIKeyUDVLKUDWGRFIDJ-QKRPOWTLSA-N
XLogP1.71
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(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
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10881337
(2S,3S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,16,17-tetrol
CID 69044732
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 12961951
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 25425685
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 16661955
(3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11177555
(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70045955
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CO[C@@H]12.
What is the InChIKey of (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?
The InChIKey is UDVLKUDWGRFIDJ-QKRPOWTLSA-N. The full InChI is InChI=1S/C18H30O4/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/h10-16,19-21H,3-9H2,1-2H3/t10-,11-,12+,13+,14+,15+,16+,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.43 g/mol, XLogP of 1.71, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11266896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).