[[(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]amino] acetate

C26H34N2O2 — CID 174344704

About [[(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]amino] acetate

[[(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]amino] acetate (PubChem CID 174344704) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [[(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]amino] acetate.

Molecular Properties

• Compound Name: [[(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]amino] acetate
• PubChem CID: 174344704
• Molecular Formula: C26H34N2O2
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.26
• IUPAC Name: [[(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]amino] acetate
• SMILES: CC(=O)ONC1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
• InChI: InChI=1S/C26H34N2O2/c1-17(29)30-28-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-5,8,14-16,20-21,23-24,28H,6-7,9-13H2,1-3H3/t20?,21-,23+,24+,25+,26-/m1/s1
• InChIKey: GPBQTZISKSGVSJ-OYPLHJPVSA-N
• XLogP: 5.47
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [[(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]amino] acetate?

The IUPAC name of [[(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]amino] acetate (CID 174344704) is [[(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]amino] acetate.

What is the SMILES notation for [[(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]amino] acetate?

The canonical SMILES for [[(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]amino] acetate is CC(=O)ONC1C=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 [[(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]amino] acetate?

The InChIKey is GPBQTZISKSGVSJ-OYPLHJPVSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-17(29)30-28-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-5,8,14-16,20-21,23-24,28H,6-7,9-13H2,1-3H3/t20?,21-,23+,24+,25+,26-/m1/s1.

What are the key properties of [[(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]amino] acetate?

[[(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]amino] acetate has a molecular weight of 406.57 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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]amino] acetate is sourced from PubChem (CID 174344704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).