3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid

C42H68O8S4 — CID 174318211

About 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid

3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 174318211) has the molecular formula C42H68O8S4 and a molecular weight of 829.27 g/mol. Its IUPAC name is 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
• PubChem CID: 174318211
• Molecular Formula: C42H68O8S4
• Molecular Weight: 829.27 g/mol
• Exact Mass: 828.38
• IUPAC Name: 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
• SMILES: C[C@H](CCCC(C)(C)OC(=O)CCSSCCC(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCSSCCC(=O)O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C42H68O8S4/c1-28(10-9-20-38(2,3)50-37(48)19-27-54-52-25-17-35(45)46)29-13-22-42(8)31-11-12-32-39(4,5)33(49-36(47)18-26-53-51-24-16-34(43)44)15-21-40(32,6)30(31)14-23-41(29,42)7/h28-29,32-33H,9-27H2,1-8H3,(H,43,44)(H,45,46)/t28-,29-,32+,33+,40-,41-,42+/m1/s1
• InChIKey: CRQHZWYTJNXEDS-OJIRAXCHSA-N
• XLogP: 11.27
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.27
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid (CID 174318211) is 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid is C[C@H](CCCC(C)(C)OC(=O)CCSSCCC(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCSSCCC(=O)O)C(C)(C)[C@@H]1CC3.

What is the InChIKey of 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?

The InChIKey is CRQHZWYTJNXEDS-OJIRAXCHSA-N. The full InChI is InChI=1S/C42H68O8S4/c1-28(10-9-20-38(2,3)50-37(48)19-27-54-52-25-17-35(45)46)29-13-22-42(8)31-11-12-32-39(4,5)33(49-36(47)18-26-53-51-24-16-34(43)44)15-21-40(32,6)30(31)14-23-41(29,42)7/h28-29,32-33H,9-27H2,1-8H3,(H,43,44)(H,45,46)/t28-,29-,32+,33+,40-,41-,42+/m1/s1.

What are the key properties of 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?

3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 829.27 g/mol, XLogP of 11.27, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 174318211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).