[1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate

C31H45N3O2 — CID 174344096

About [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate

[1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate (PubChem CID 174344096) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate.

Molecular Properties

• Compound Name: [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate
• PubChem CID: 174344096
• Molecular Formula: C31H45N3O2
• Molecular Weight: 491.72 g/mol
• Exact Mass: 491.35
• IUPAC Name: [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate
• SMILES: CCC(NOC(=O)CCNC)C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
• InChI: InChI=1S/C31H45N3O2/c1-5-28(34-36-29(35)14-18-32-4)21-12-15-30(2)23(19-21)8-9-24-26-11-10-25(22-7-6-17-33-20-22)31(26,3)16-13-27(24)30/h6-7,10,17,19-21,24,26-28,32,34H,5,8-9,11-16,18H2,1-4H3/t21?,24-,26+,27+,28?,30+,31-/m1/s1
• InChIKey: IKWKJKIYWMJPCO-XQURJYQKSA-N
• XLogP: 6.09
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.72
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate?

The IUPAC name of [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate (CID 174344096) is [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate.

What is the SMILES notation for [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate?

The canonical SMILES for [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate is CCC(NOC(=O)CCNC)C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1.

What is the InChIKey of [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate?

The InChIKey is IKWKJKIYWMJPCO-XQURJYQKSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-5-28(34-36-29(35)14-18-32-4)21-12-15-30(2)23(19-21)8-9-24-26-11-10-25(22-7-6-17-33-20-22)31(26,3)16-13-27(24)30/h6-7,10,17,19-21,24,26-28,32,34H,5,8-9,11-16,18H2,1-4H3/t21?,24-,26+,27+,28?,30+,31-/m1/s1.

What are the key properties of [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate?

[1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate has a molecular weight of 491.72 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate is sourced from PubChem (CID 174344096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).