(6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid

C29H46INO6 — CID 126640800

About (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid

(6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid (PubChem CID 126640800) has the molecular formula C29H46INO6 and a molecular weight of 631.59 g/mol. Its IUPAC name is (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid.

Molecular Properties

• Compound Name: (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid
• PubChem CID: 126640800
• Molecular Formula: C29H46INO6
• Molecular Weight: 631.59 g/mol
• Exact Mass: 631.24
• IUPAC Name: (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid
• SMILES: CC12CC[C@@H](OC(=O)[C@@H](N)CC(=O)O)CC1CCC1C2CCC2(C)C1CCC2[C@H](I)CCCCC(=O)O
• InChI: InChI=1S/C29H46INO6/c1-28-13-11-18(37-27(36)24(31)16-26(34)35)15-17(28)7-8-19-20-9-10-22(29(20,2)14-12-21(19)28)23(30)5-3-4-6-25(32)33/h17-24H,3-16,31H2,1-2H3,(H,32,33)(H,34,35)/t17?,18-,19?,20?,21?,22?,23-,24+,28?,29?/m1/s1
• InChIKey: DQPHWXAAINQNTH-DYINAKPRSA-N
• XLogP: 5.81
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.59
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid?

The IUPAC name of (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid (CID 126640800) is (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid.

What is the SMILES notation for (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid?

The canonical SMILES for (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid is CC12CC[C@@H](OC(=O)[C@@H](N)CC(=O)O)CC1CCC1C2CCC2(C)C1CCC2[C@H](I)CCCCC(=O)O.

What is the InChIKey of (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid?

The InChIKey is DQPHWXAAINQNTH-DYINAKPRSA-N. The full InChI is InChI=1S/C29H46INO6/c1-28-13-11-18(37-27(36)24(31)16-26(34)35)15-17(28)7-8-19-20-9-10-22(29(20,2)14-12-21(19)28)23(30)5-3-4-6-25(32)33/h17-24H,3-16,31H2,1-2H3,(H,32,33)(H,34,35)/t17?,18-,19?,20?,21?,22?,23-,24+,28?,29?/m1/s1.

What are the key properties of (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid?

(6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid has a molecular weight of 631.59 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid is sourced from PubChem (CID 126640800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).