[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate

C35H60N2O3S2 — CID 152630280

About [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate

[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate (PubChem CID 152630280) has the molecular formula C35H60N2O3S2 and a molecular weight of 621.01 g/mol. Its IUPAC name is [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate.

Molecular Properties

• Compound Name: [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate
• PubChem CID: 152630280
• Molecular Formula: C35H60N2O3S2
• Molecular Weight: 621.01 g/mol
• Exact Mass: 620.40
• IUPAC Name: [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate
• SMILES: CC(C)CN(CC(C)C)C(=S)SCC(=O)OC1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCC(N)=O
• InChI: InChI=1S/C35H60N2O3S2/c1-22(2)19-37(20-23(3)4)33(41)42-21-31(39)40-29-18-28-26-13-12-25-10-8-9-16-34(25,6)27(26)15-17-35(28,7)32(29)24(5)11-14-30(36)38/h22-29,32H,8-21H2,1-7H3,(H2,36,38)/t24-,25+,26-,27+,28+,29?,32+,34+,35+/m1/s1
• InChIKey: ZDJNBYJFNUUAHK-SILPXKIESA-N
• XLogP: 8.09
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.01
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate?

The IUPAC name of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate (CID 152630280) is [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate.

What is the SMILES notation for [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate?

The canonical SMILES for [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate is CC(C)CN(CC(C)C)C(=S)SCC(=O)OC1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCC(N)=O.

What is the InChIKey of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate?

The InChIKey is ZDJNBYJFNUUAHK-SILPXKIESA-N. The full InChI is InChI=1S/C35H60N2O3S2/c1-22(2)19-37(20-23(3)4)33(41)42-21-31(39)40-29-18-28-26-13-12-25-10-8-9-16-34(25,6)27(26)15-17-35(28,7)32(29)24(5)11-14-30(36)38/h22-29,32H,8-21H2,1-7H3,(H2,36,38)/t24-,25+,26-,27+,28+,29?,32+,34+,35+/m1/s1.

What are the key properties of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate?

[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate has a molecular weight of 621.01 g/mol, XLogP of 8.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate is sourced from PubChem (CID 152630280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).