(8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol

C29H33NO3 — CID 126560658

About (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol

(8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 126560658) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 126560658
• Molecular Formula: C29H33NO3
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.25
• IUPAC Name: (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: [H]/N=C1\C=C2CC[C@@H]3C(=C2CC1)[C@@H](c1ccc2c(c1)OCO2)C[C@@]1(C)[C@@]3(C)CC[C@@]1(O)C#CC
• InChI: InChI=1S/C29H33NO3/c1-4-11-29(31)13-12-27(2)23-9-5-18-14-20(30)7-8-21(18)26(23)22(16-28(27,29)3)19-6-10-24-25(15-19)33-17-32-24/h6,10,14-15,22-23,30-31H,5,7-9,12-13,16-17H2,1-3H3/b30-20-/t22-,23-,27+,28+,29+/m1/s1
• InChIKey: NIVQPYHNIFFZEF-YDRBAFFRSA-N
• XLogP: 5.91
• TPSA: 62.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 126560658) is (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol is [H]/N=C1\C=C2CC[C@@H]3C(=C2CC1)[C@@H](c1ccc2c(c1)OCO2)C[C@@]1(C)[C@@]3(C)CC[C@@]1(O)C#CC.

What is the InChIKey of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is NIVQPYHNIFFZEF-YDRBAFFRSA-N. The full InChI is InChI=1S/C29H33NO3/c1-4-11-29(31)13-12-27(2)23-9-5-18-14-20(30)7-8-21(18)26(23)22(16-28(27,29)3)19-6-10-24-25(15-19)33-17-32-24/h6,10,14-15,22-23,30-31H,5,7-9,12-13,16-17H2,1-3H3/b30-20-/t22-,23-,27+,28+,29+/m1/s1.

What are the key properties of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?

(8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 443.59 g/mol, XLogP of 5.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-3-imino-13,14-dimethyl-17-prop-1-ynyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 126560658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).