2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid

C24H32O7S — CID 18639647

About 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid

2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid (PubChem CID 18639647) has the molecular formula C24H32O7S and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 18639647
• Molecular Formula: C24H32O7S
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.19
• IUPAC Name: 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid
• SMILES: C[C@H]1CC2C(C(O)C[C@@]3(C)C2CC[C@]3(O)C(=O)C(O)SCC(=O)O)[C@@]2(C)C=CC(=O)C=C12
• InChI: InChI=1S/C24H32O7S/c1-12-8-14-15-5-7-24(31,20(29)21(30)32-11-18(27)28)23(15,3)10-17(26)19(14)22(2)6-4-13(25)9-16(12)22/h4,6,9,12,14-15,17,19,21,26,30-31H,5,7-8,10-11H2,1-3H3,(H,27,28)/t12-,14?,15?,17?,19?,21?,22-,23-,24-/m0/s1
• InChIKey: CZEUZXYAEXGKEI-RNTDCZDXSA-N
• XLogP: 1.95
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid (CID 18639647) is 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid is C[C@H]1CC2C(C(O)C[C@@]3(C)C2CC[C@]3(O)C(=O)C(O)SCC(=O)O)[C@@]2(C)C=CC(=O)C=C12.

What is the InChIKey of 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid?

The InChIKey is CZEUZXYAEXGKEI-RNTDCZDXSA-N. The full InChI is InChI=1S/C24H32O7S/c1-12-8-14-15-5-7-24(31,20(29)21(30)32-11-18(27)28)23(15,3)10-17(26)19(14)22(2)6-4-13(25)9-16(12)22/h4,6,9,12,14-15,17,19,21,26,30-31H,5,7-8,10-11H2,1-3H3,(H,27,28)/t12-,14?,15?,17?,19?,21?,22-,23-,24-/m0/s1.

What are the key properties of 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid?

2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid has a molecular weight of 464.58 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6S,10R,13S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 18639647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).