(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C21H26O2 — CID 54537119

IUPAC(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C(C)C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O2/c1-13(2)21-11-10-17-16-7-5-15(23-3)12-14(16)4-6-18(17)19(21)8-9-20(21)22/h5,7,12-13,19H,4,6,8-11H2,1-3H3/t19-,21+/m0/s1
InChIKeyZAOGZRLYEXWJNB-PZJWPPBQSA-N
MW310.44 g/mol
LogP4.81
Rot. Bonds2

About (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 54537119) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID54537119
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C(C)C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O2/c1-13(2)21-11-10-17-16-7-5-15(23-3)12-14(16)4-6-18(17)19(21)8-9-20(21)22/h5,7,12-13,19H,4,6,8-11H2,1-3H3/t19-,21+/m0/s1
InChIKeyZAOGZRLYEXWJNB-PZJWPPBQSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 101123775
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 6451472
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 1259524
(13R)-13-ethyl-3-methoxy-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 40572070
7-methoxy-3,4,9,10-tetrahydro-2H-phenanthren-1-one
CID 615098
8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
CID 626247
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-propan-2-ylcyclopentane-1,3-dione
CID 165340548
5-bromo-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 59272320

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 54537119) is (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CCC1=C2CC[C@]2(C(C)C)C(=O)CC[C@@H]12.
What is the InChIKey of (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZAOGZRLYEXWJNB-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H26O2/c1-13(2)21-11-10-17-16-7-5-15(23-3)12-14(16)4-6-18(17)19(21)8-9-20(21)22/h5,7,12-13,19H,4,6,8-11H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 310.44 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 54537119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).