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

C27H47NO10S — CID 101422154

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

(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid (PubChem CID 101422154) has the molecular formula C27H47NO10S and a molecular weight of 577.74 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
• PubChem CID: 101422154
• Molecular Formula: C27H47NO10S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.29
• IUPAC Name: (2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
• SMILES: C[C@H](CCC(=O)N[C@@H](CO)CS(=O)(=O)O)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H47NO10S/c1-14(4-5-20(32)28-15(12-29)13-39(36,37)38)21-23(33)24(34)22-17-10-19(31)27(35)11-16(30)6-9-26(27,3)18(17)7-8-25(21,22)2/h14-19,21-24,29-31,33-35H,4-13H2,1-3H3,(H,28,32)(H,36,37,38)/t14-,15+,16+,17-,18+,19-,21+,22-,23-,24-,25-,26-,27+/m1/s1
• InChIKey: LMBOUEKKMYHDKC-LLKGEQKZSA-N
• XLogP: -0.19
• TPSA: 204.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid (CID 101422154) is (2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid.

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

The canonical SMILES for (2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid is C[C@H](CCC(=O)N[C@@H](CO)CS(=O)(=O)O)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is LMBOUEKKMYHDKC-LLKGEQKZSA-N. The full InChI is InChI=1S/C27H47NO10S/c1-14(4-5-20(32)28-15(12-29)13-39(36,37)38)21-23(33)24(34)22-17-10-19(31)27(35)11-16(30)6-9-26(27,3)18(17)7-8-25(21,22)2/h14-19,21-24,29-31,33-35H,4-13H2,1-3H3,(H,28,32)(H,36,37,38)/t14-,15+,16+,17-,18+,19-,21+,22-,23-,24-,25-,26-,27+/m1/s1.

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

(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid has a molecular weight of 577.74 g/mol, XLogP of -0.19, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 101422154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).