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

C28H31NO3 — CID 126612465

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

(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 126612465) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 126612465
• Molecular Formula: C28H31NO3
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.23
• IUPAC Name: (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-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@@H](O)C(C#CC)C[C@@H]31
• InChI: InChI=1S/C28H31NO3/c1-3-4-18-12-23-21-8-5-16-11-19(29)7-9-20(16)26(21)22(14-28(23,2)27(18)30)17-6-10-24-25(13-17)32-15-31-24/h6,10-11,13,18,21-23,27,29-30H,5,7-9,12,14-15H2,1-2H3/b29-19-/t18?,21-,22+,23-,27-,28-/m0/s1
• InChIKey: VQYZREDWXVQXCJ-NNPNYVDTSA-N
• XLogP: 5.38
• TPSA: 62.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.38
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,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 126612465) is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-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@@H](O)C(C#CC)C[C@@H]31.

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

The InChIKey is VQYZREDWXVQXCJ-NNPNYVDTSA-N. The full InChI is InChI=1S/C28H31NO3/c1-3-4-18-12-23-21-8-5-16-11-19(29)7-9-20(16)26(21)22(14-28(23,2)27(18)30)17-6-10-24-25(13-17)32-15-31-24/h6,10-11,13,18,21-23,27,29-30H,5,7-9,12,14-15H2,1-2H3/b29-19-/t18?,21-,22+,23-,27-,28-/m0/s1.

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

(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 429.56 g/mol, XLogP of 5.38, 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,17S)-11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-16-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 126612465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).