(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid

C43H70N4O16 — CID 23636621

About (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid

(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid (PubChem CID 23636621) has the molecular formula C43H70N4O16 and a molecular weight of 899.04 g/mol. Its IUPAC name is (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid
• PubChem CID: 23636621
• Molecular Formula: C43H70N4O16
• Molecular Weight: 899.04 g/mol
• Exact Mass: 898.48
• IUPAC Name: (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid
• SMILES: CC(CCC(=O)O)[C@H]1CCC2C3C(O)CC4C[C@H](OC(=O)NCCCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C43H70N4O16/c1-25(7-10-34(50)51)28-8-9-29-39-30(20-33(49)43(28,29)3)42(2)12-11-27(18-26(42)19-32(39)48)63-41(62)44-13-5-4-6-31(40(60)61)47(16-14-45(21-35(52)53)22-36(54)55)17-15-46(23-37(56)57)24-38(58)59/h25-33,39,48-49H,4-24H2,1-3H3,(H,44,62)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t25?,26?,27-,28-,29?,30?,31+,32?,33+,39?,42+,43-/m1/s1
• InChIKey: ADYYZJPFMAAOMN-YBNRRSOLSA-N
• XLogP: 2.05
• TPSA: 312.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.04
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid (CID 23636621) is (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid.

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

The canonical SMILES for (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid is CC(CCC(=O)O)[C@H]1CCC2C3C(O)CC4C[C@H](OC(=O)NCCCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

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

The InChIKey is ADYYZJPFMAAOMN-YBNRRSOLSA-N. The full InChI is InChI=1S/C43H70N4O16/c1-25(7-10-34(50)51)28-8-9-29-39-30(20-33(49)43(28,29)3)42(2)12-11-27(18-26(42)19-32(39)48)63-41(62)44-13-5-4-6-31(40(60)61)47(16-14-45(21-35(52)53)22-36(54)55)17-15-46(23-37(56)57)24-38(58)59/h25-33,39,48-49H,4-24H2,1-3H3,(H,44,62)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t25?,26?,27-,28-,29?,30?,31+,32?,33+,39?,42+,43-/m1/s1.

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

(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid has a molecular weight of 899.04 g/mol, XLogP of 2.05, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[[(3R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 23636621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).