(3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid

C42H68N4O13 — CID 130385117

About (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid

(3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid (PubChem CID 130385117) has the molecular formula C42H68N4O13 and a molecular weight of 837.02 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid
• PubChem CID: 130385117
• Molecular Formula: C42H68N4O13
• Molecular Weight: 837.02 g/mol
• Exact Mass: 836.48
• IUPAC Name: (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid
• SMILES: CCC[C@@H](C)[C@H]1CCC2(C(=O)O)[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C42H68N4O13/c1-5-6-26(2)29-13-16-42(39(58)59)31-8-7-27-21-28(11-14-40(27,3)30(31)12-15-41(29,42)4)43-33(47)10-9-32(38(56)57)46(19-17-44(22-34(48)49)23-35(50)51)20-18-45(24-36(52)53)25-37(54)55/h26-32H,5-25H2,1-4H3,(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t26-,27-,28+,29-,30+,31-,32+,40+,41-,42?/m1/s1
• InChIKey: HJKCNCYXOGNHSJ-ISKRKPOUSA-N
• XLogP: 3.50
• TPSA: 262.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.02
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid?

The IUPAC name of (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid (CID 130385117) is (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid.

What is the SMILES notation for (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid?

The canonical SMILES for (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid is CCC[C@@H](C)[C@H]1CCC2(C(=O)O)[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid?

The InChIKey is HJKCNCYXOGNHSJ-ISKRKPOUSA-N. The full InChI is InChI=1S/C42H68N4O13/c1-5-6-26(2)29-13-16-42(39(58)59)31-8-7-27-21-28(11-14-40(27,3)30(31)12-15-41(29,42)4)43-33(47)10-9-32(38(56)57)46(19-17-44(22-34(48)49)23-35(50)51)20-18-45(24-36(52)53)25-37(54)55/h26-32H,5-25H2,1-4H3,(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t26-,27-,28+,29-,30+,31-,32+,40+,41-,42?/m1/s1.

What are the key properties of (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid?

(3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid has a molecular weight of 837.02 g/mol, XLogP of 3.50, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,9S,10S,13R,17R)-3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-14-carboxylic acid is sourced from PubChem (CID 130385117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).