2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid

C43H59NO12S2 — CID 58537106

About 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid

2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid (PubChem CID 58537106) has the molecular formula C43H59NO12S2 and a molecular weight of 846.07 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid
• PubChem CID: 58537106
• Molecular Formula: C43H59NO12S2
• Molecular Weight: 846.07 g/mol
• Exact Mass: 845.35
• IUPAC Name: 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid
• SMILES: CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)O)C(=O)NCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@@]21C
• InChI: InChI=1S/C43H59NO12S2/c1-5-26(23-57-34-8-9-35(34)58-24-27(40(52)53)18-30(47)13-17-55-16-12-25(2)45)39(51)44-21-37(50)56-22-36(49)43(54)15-11-32-31-7-6-28-19-29(46)10-14-41(28,3)38(31)33(48)20-42(32,43)4/h10,14,19,26-27,31-32,34-35,38,54H,5-9,11-13,15-18,20-24H2,1-4H3,(H,44,51)(H,52,53)/t26?,27?,31?,32?,34?,35?,38?,41-,42-,43-/m0/s1
• InChIKey: IXXZATNXSVFBGR-QKBNNHSBSA-N
• XLogP: 4.50
• TPSA: 207.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.07
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid?

The IUPAC name of 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid (CID 58537106) is 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid.

What is the SMILES notation for 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid?

The canonical SMILES for 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid is CCC(CSC1CCC1SCC(CC(=O)CCOCCC(C)=O)C(=O)O)C(=O)NCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@@]21C.

What is the InChIKey of 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid?

The InChIKey is IXXZATNXSVFBGR-QKBNNHSBSA-N. The full InChI is InChI=1S/C43H59NO12S2/c1-5-26(23-57-34-8-9-35(34)58-24-27(40(52)53)18-30(47)13-17-55-16-12-25(2)45)39(51)44-21-37(50)56-22-36(49)43(54)15-11-32-31-7-6-28-19-29(46)10-14-41(28,3)38(31)33(48)20-42(32,43)4/h10,14,19,26-27,31-32,34-35,38,54H,5-9,11-13,15-18,20-24H2,1-4H3,(H,44,51)(H,52,53)/t26?,27?,31?,32?,34?,35?,38?,41-,42-,43-/m0/s1.

What are the key properties of 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid?

2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid has a molecular weight of 846.07 g/mol, XLogP of 4.50, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]butylsulfanyl]cyclobutyl]sulfanylmethyl]-4-oxo-6-(3-oxobutoxy)hexanoic acid is sourced from PubChem (CID 58537106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).