(2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one

C20H26O2 — CID 11954105

IUPAC(2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one
SMILESCOC1=CC=C2CC(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O2/c1-20-10-9-16-14-4-5-15(22-2)12-13(11-14)3-6-17(16)18(20)7-8-19(20)21/h4-5,12,16-18H,3,6-11H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKeyFBRCEPPRCFBOKU-XSYGEPLQSA-N
MW298.43 g/mol
LogP4.58
Rot. Bonds1

About (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one

(2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one (PubChem CID 11954105) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one.

Molecular Properties

Compound Name(2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one
PubChem CID11954105
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one
SMILESCOC1=CC=C2CC(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O2/c1-20-10-9-16-14-4-5-15(22-2)12-13(11-14)3-6-17(16)18(20)7-8-19(20)21/h4-5,12,16-18H,3,6-11H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKeyFBRCEPPRCFBOKU-XSYGEPLQSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one with MolForge

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Related Compounds

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CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(2S,8R,9S,10R,13S,14S)-2-deuterio-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155614796
3-methoxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 626871
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
CID 57413325
CID 57413325
(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
CID 22211774
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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Frequently Asked Questions

What is the IUPAC name of (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one?
The IUPAC name of (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one (CID 11954105) is (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one.
What is the SMILES notation for (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one?
The canonical SMILES for (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one is COC1=CC=C2CC(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one?
The InChIKey is FBRCEPPRCFBOKU-XSYGEPLQSA-N. The full InChI is InChI=1S/C20H26O2/c1-20-10-9-16-14-4-5-15(22-2)12-13(11-14)3-6-17(16)18(20)7-8-19(20)21/h4-5,12,16-18H,3,6-11H2,1-2H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one?
(2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one has a molecular weight of 298.43 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9S,10R)-15-methoxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),13,15-trien-6-one is sourced from PubChem (CID 11954105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).