2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid

C39H48N2O5S2 — CID 144987293

About 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid

2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid (PubChem CID 144987293) has the molecular formula C39H48N2O5S2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid
• PubChem CID: 144987293
• Molecular Formula: C39H48N2O5S2
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.30
• IUPAC Name: 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid
• SMILES: C[C@]12CC[C@H](OC(=O)CCSSCCC(=O)N(CC(=O)O)Cc3ccccc3)CC1=CC[C@H]1C3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C39H48N2O5S2/c1-38-18-14-30(46-37(45)17-22-48-47-21-16-35(42)41(26-36(43)44)25-27-7-4-3-5-8-27)23-29(38)10-11-31-33-13-12-32(28-9-6-20-40-24-28)39(33,2)19-15-34(31)38/h3-10,12,20,24,30-31,33-34H,11,13-19,21-23,25-26H2,1-2H3,(H,43,44)/t30-,31-,33?,34-,38-,39+/m0/s1
• InChIKey: YNVCYKTZOWOHTQ-VZYJFBECSA-N
• XLogP: 8.22
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid?

The IUPAC name of 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid (CID 144987293) is 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid is C[C@]12CC[C@H](OC(=O)CCSSCCC(=O)N(CC(=O)O)Cc3ccccc3)CC1=CC[C@H]1C3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid?

The InChIKey is YNVCYKTZOWOHTQ-VZYJFBECSA-N. The full InChI is InChI=1S/C39H48N2O5S2/c1-38-18-14-30(46-37(45)17-22-48-47-21-16-35(42)41(26-36(43)44)25-27-7-4-3-5-8-27)23-29(38)10-11-31-33-13-12-32(28-9-6-20-40-24-28)39(33,2)19-15-34(31)38/h3-10,12,20,24,30-31,33-34H,11,13-19,21-23,25-26H2,1-2H3,(H,43,44)/t30-,31-,33?,34-,38-,39+/m0/s1.

What are the key properties of 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid?

2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid has a molecular weight of 688.96 g/mol, XLogP of 8.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 144987293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).