[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate

C32H44N4O3 — CID 174343651

About [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate

[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate (PubChem CID 174343651) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate
• PubChem CID: 174343651
• Molecular Formula: C32H44N4O3
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.34
• IUPAC Name: [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate
• SMILES: CN(C)CCNC(=O)CCC(=O)ON=C1C=C2CC[C@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC1
• InChI: InChI=1S/C32H44N4O3/c1-31-15-13-24(35-39-30(38)12-11-29(37)34-18-19-36(3)4)20-23(31)7-8-25-27-10-9-26(22-6-5-17-33-21-22)32(27,2)16-14-28(25)31/h5-6,9,17,20-21,25,27-28H,7-8,10-16,18-19H2,1-4H3,(H,34,37)/t25-,27+,28+,31+,32-/m1/s1
• InChIKey: PAPAHGATXVFCIG-UTMGYQFDSA-N
• XLogP: 5.39
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate?

The IUPAC name of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate (CID 174343651) is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate.

What is the SMILES notation for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate?

The canonical SMILES for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate is CN(C)CCNC(=O)CCC(=O)ON=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 [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate?

The InChIKey is PAPAHGATXVFCIG-UTMGYQFDSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-31-15-13-24(35-39-30(38)12-11-29(37)34-18-19-36(3)4)20-23(31)7-8-25-27-10-9-26(22-6-5-17-33-21-22)32(27,2)16-14-28(25)31/h5-6,9,17,20-21,25,27-28H,7-8,10-16,18-19H2,1-4H3,(H,34,37)/t25-,27+,28+,31+,32-/m1/s1.

What are the key properties of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate?

[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate has a molecular weight of 532.73 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 174343651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).