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

C28H31NO3 — CID 123874380

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

11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 123874380) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 123874380
• Molecular Formula: C28H31NO3
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.23
• IUPAC Name: 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: [H]/N=C1\C=C2CCC3C(=C2CC1)C(c1ccc2c(c1)OCO2)CC1(C)C3CCC1(O)C#CC
• InChI: InChI=1S/C28H31NO3/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,29-30H,4,6-8,10,12,15-16H2,1-2H3/b29-19-
• InChIKey: QTIVNRLWGUAYSF-CEUNXORHSA-N
• XLogP: 5.52
• 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	5.52
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 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (CID 123874380) is 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is [H]/N=C1\C=C2CCC3C(=C2CC1)C(c1ccc2c(c1)OCO2)CC1(C)C3CCC1(O)C#CC.

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

The InChIKey is QTIVNRLWGUAYSF-CEUNXORHSA-N. The full InChI is InChI=1S/C28H31NO3/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,29-30H,4,6-8,10,12,15-16H2,1-2H3/b29-19-.

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

11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 429.56 g/mol, XLogP of 5.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 123874380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).