(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C25H30O — CID 53318533

IUPAC(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccccc3)CC[C@@H]12
InChIInChI=1S/C25H30O/c1-25-15-14-21-20-11-9-19(26-2)16-18(20)8-10-22(21)24(25)13-12-23(25)17-6-4-3-5-7-17/h3-7,9,11,16,21-24H,8,10,12-15H2,1-2H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyRDNUFPFDKVBGIK-UUFXTFJOSA-N
MW346.51 g/mol
LogP6.34
Rot. Bonds2

About (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 53318533) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID53318533
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccccc3)CC[C@@H]12
InChIInChI=1S/C25H30O/c1-25-15-14-21-20-11-9-19(26-2)16-18(20)8-10-22(21)24(25)13-12-23(25)17-6-4-3-5-7-17/h3-7,9,11,16,21-24H,8,10,12-15H2,1-2H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyRDNUFPFDKVBGIK-UUFXTFJOSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 53318533) is (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccccc3)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is RDNUFPFDKVBGIK-UUFXTFJOSA-N. The full InChI is InChI=1S/C25H30O/c1-25-15-14-21-20-11-9-19(26-2)16-18(20)8-10-22(21)24(25)13-12-23(25)17-6-4-3-5-7-17/h3-7,9,11,16,21-24H,8,10,12-15H2,1-2H3/t21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 346.51 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 53318533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).