3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid

C27H40O8S — CID 90206077

About 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid

3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid (PubChem CID 90206077) has the molecular formula C27H40O8S and a molecular weight of 524.68 g/mol. Its IUPAC name is 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid
• PubChem CID: 90206077
• Molecular Formula: C27H40O8S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid
• SMILES: C[C@H](CCC(=O)OCCCS(=O)(=O)O)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CC(=O)C12C
• InChI: InChI=1S/C27H40O8S/c1-16(5-8-24(31)35-11-4-12-36(32,33)34)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28)13-17(26)14-22(25)29/h16-17,19-21,25H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,19?,20+,21+,25?,26?,27?/m1/s1
• InChIKey: WYMQFOPBEMSVNT-KBSDGWTKSA-N
• XLogP: 3.81
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	3.81
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid (CID 90206077) is 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid is C[C@H](CCC(=O)OCCCS(=O)(=O)O)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CC(=O)C12C.

What is the InChIKey of 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid?

The InChIKey is WYMQFOPBEMSVNT-KBSDGWTKSA-N. The full InChI is InChI=1S/C27H40O8S/c1-16(5-8-24(31)35-11-4-12-36(32,33)34)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28)13-17(26)14-22(25)29/h16-17,19-21,25H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,19?,20+,21+,25?,26?,27?/m1/s1.

What are the key properties of 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid?

3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid has a molecular weight of 524.68 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 90206077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).