(3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C29H37NO2 — CID 163071208

About (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 163071208) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 163071208
• Molecular Formula: C29H37NO2
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.28
• IUPAC Name: (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,22,24-26,31-32H,8,11-14,16,18H2,1-4H3/t22-,24-,25+,26+,28-,29+/m0/s1
• InChIKey: AYNSZTKDERUHKJ-PFFDTRPUSA-N
• XLogP: 5.20
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 163071208) is (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.

What is the InChIKey of (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is AYNSZTKDERUHKJ-PFFDTRPUSA-N. The full InChI is InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,22,24-26,31-32H,8,11-14,16,18H2,1-4H3/t22-,24-,25+,26+,28-,29+/m0/s1.

What are the key properties of (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

(3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 431.62 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 163071208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).