(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C30H40O3 — CID 10138691

About (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10138691) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 10138691
• Molecular Formula: C30H40O3
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.30
• IUPAC Name: (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H40O3/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-26(31)27(33-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,31-32H,8,11-15,18H2,1-5H3/t22?,23?,25?,29-,30+/m0/s1
• InChIKey: ALDXCNDQCJXWIF-CXPFLZDCSA-N
• XLogP: 6.53
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 10138691) is (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is ALDXCNDQCJXWIF-CXPFLZDCSA-N. The full InChI is InChI=1S/C30H40O3/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-26(31)27(33-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,31-32H,8,11-15,18H2,1-5H3/t22?,23?,25?,29-,30+/m0/s1.

What are the key properties of (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 448.65 g/mol, XLogP of 6.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10138691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).