(8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C27H32O2 — CID 91418366

IUPAC(8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCCc1cc2c(cc1OCc1ccccc1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C27H32O2/c1-3-19-14-21-20-11-13-27(2)12-7-10-24(27)22(20)15-25(28)23(21)16-26(19)29-17-18-8-5-4-6-9-18/h4-6,8-9,14,16,20,22,24H,3,7,10-13,15,17H2,1-2H3/t20-,22-,24+,27+/m1/s1
InChIKeyYRFNLFMLZGGUBX-YDGNWZKSSA-N
MW388.55 g/mol
LogP6.71
Rot. Bonds4

About (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 91418366) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID91418366
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCCc1cc2c(cc1OCc1ccccc1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C27H32O2/c1-3-19-14-21-20-11-13-27(2)12-7-10-24(27)22(20)15-25(28)23(21)16-26(19)29-17-18-8-5-4-6-9-18/h4-6,8-9,14,16,20,22,24H,3,7,10-13,15,17H2,1-2H3/t20-,22-,24+,27+/m1/s1
InChIKeyYRFNLFMLZGGUBX-YDGNWZKSSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 91418366) is (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is CCc1cc2c(cc1OCc1ccccc1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is YRFNLFMLZGGUBX-YDGNWZKSSA-N. The full InChI is InChI=1S/C27H32O2/c1-3-19-14-21-20-11-13-27(2)12-7-10-24(27)22(20)15-25(28)23(21)16-26(19)29-17-18-8-5-4-6-9-18/h4-6,8-9,14,16,20,22,24H,3,7,10-13,15,17H2,1-2H3/t20-,22-,24+,27+/m1/s1.
What are the key properties of (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
(8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 388.55 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 91418366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).