(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine

C30H43NO — CID 145492735

About (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine

(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine (PubChem CID 145492735) has the molecular formula C30H43NO and a molecular weight of 433.68 g/mol. Its IUPAC name is (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine.

Molecular Properties

• Compound Name: (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine
• PubChem CID: 145492735
• Molecular Formula: C30H43NO
• Molecular Weight: 433.68 g/mol
• Exact Mass: 433.33
• IUPAC Name: (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine
• SMILES: CC.CC#Cc1ccc2c(c1C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.CC1=CCNC=C1
• InChI: InChI=1S/C22H28O.C6H9N.C2H6/c1-4-5-15-6-7-17-16(14(15)2)8-9-19-18(17)12-13-22(3)20(19)10-11-21(22)23;1-6-2-4-7-5-3-6;1-2/h6-7,18-21,23H,8-13H2,1-3H3;2-4,7H,5H2,1H3;1-2H3/t18?,19?,20?,21-,22-;;/m0../s1
• InChIKey: DZZVGPHKCSWTDN-LNQFEXIMSA-N
• XLogP: 6.66
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.68
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine?

The IUPAC name of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine (CID 145492735) is (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine.

What is the SMILES notation for (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine?

The canonical SMILES for (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine is CC.CC#Cc1ccc2c(c1C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.CC1=CCNC=C1.

What is the InChIKey of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine?

The InChIKey is DZZVGPHKCSWTDN-LNQFEXIMSA-N. The full InChI is InChI=1S/C22H28O.C6H9N.C2H6/c1-4-5-15-6-7-17-16(14(15)2)8-9-19-18(17)12-13-22(3)20(19)10-11-21(22)23;1-6-2-4-7-5-3-6;1-2/h6-7,18-21,23H,8-13H2,1-3H3;2-4,7H,5H2,1H3;1-2H3/t18?,19?,20?,21-,22-;;/m0../s1.

What are the key properties of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine?

(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine has a molecular weight of 433.68 g/mol, XLogP of 6.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine is sourced from PubChem (CID 145492735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).