(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C19H22O2 — CID 44631144

IUPAC(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@H]2C(=O)C=C[C@@]21C
InChIInChI=1S/C19H22O2/c1-19-10-9-18(20)17(19)8-6-15-14-5-4-13(21-2)11-12(14)3-7-16(15)19/h4-5,9-11,15-17H,3,6-8H2,1-2H3/t15-,16-,17-,19-/m1/s1
InChIKeyMZIGERQJWREYQT-YWTNHNAXSA-N
MW282.38 g/mol
LogP3.90
Rot. Bonds1

About (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 44631144) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID44631144
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@H]2C(=O)C=C[C@@]21C
InChIInChI=1S/C19H22O2/c1-19-10-9-18(20)17(19)8-6-15-14-5-4-13(21-2)11-12(14)3-7-16(15)19/h4-5,9-11,15-17H,3,6-8H2,1-2H3/t15-,16-,17-,19-/m1/s1
InChIKeyMZIGERQJWREYQT-YWTNHNAXSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
CID 10806806
(4bS,6aS,10aR,11aS,11bS)-2-methoxy-6a-methyl-5,6,9,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-8-one
CID 139067294
methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate
CID 70274231
[(1R,2R,11S,14S,15S,19R)-19-acetyl-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 10786813
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10869758

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 44631144) is (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@H]2C(=O)C=C[C@@]21C.
What is the InChIKey of (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is MZIGERQJWREYQT-YWTNHNAXSA-N. The full InChI is InChI=1S/C19H22O2/c1-19-10-9-18(20)17(19)8-6-15-14-5-4-13(21-2)11-12(14)3-7-16(15)19/h4-5,9-11,15-17H,3,6-8H2,1-2H3/t15-,16-,17-,19-/m1/s1.
What are the key properties of (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 282.38 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 44631144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).