N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide

C43H77N3O15 — CID 129237959

About N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide

N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 129237959) has the molecular formula C43H77N3O15 and a molecular weight of 876.09 g/mol. Its IUPAC name is N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

• Compound Name: N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
• PubChem CID: 129237959
• Molecular Formula: C43H77N3O15
• Molecular Weight: 876.09 g/mol
• Exact Mass: 875.54
• IUPAC Name: N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
• SMILES: CC1CC2C[C@H](O)CC[C@]2(C)C2C[C@H](O)[C@@]3(C)C(CC[C@@H]3C(C)CCC(=O)N(CCCNC(=O)C(O)C(O)C(O)C(O)CO)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C12
• InChI: InChI=1S/C43H77N3O15/c1-22(26-8-9-27-33-23(2)17-24-18-25(49)11-12-42(24,3)28(33)19-31(52)43(26,27)4)7-10-32(53)46(15-5-13-44-40(60)38(58)36(56)34(54)29(50)20-47)16-6-14-45-41(61)39(59)37(57)35(55)30(51)21-48/h22-31,33-39,47-52,54-59H,5-21H2,1-4H3,(H,44,60)(H,45,61)/t22?,23?,24?,25-,26-,27?,28?,29?,30?,31+,33?,34?,35?,36?,37?,38?,39?,42+,43-/m1/s1
• InChIKey: DXSQOIRXVHTVKH-DTNHRPOISA-N
• XLogP: -2.65
• TPSA: 321.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.09
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?

The IUPAC name of N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 129237959) is N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide.

What is the SMILES notation for N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?

The canonical SMILES for N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide is CC1CC2C[C@H](O)CC[C@]2(C)C2C[C@H](O)[C@@]3(C)C(CC[C@@H]3C(C)CCC(=O)N(CCCNC(=O)C(O)C(O)C(O)C(O)CO)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C12.

What is the InChIKey of N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?

The InChIKey is DXSQOIRXVHTVKH-DTNHRPOISA-N. The full InChI is InChI=1S/C43H77N3O15/c1-22(26-8-9-27-33-23(2)17-24-18-25(49)11-12-42(24,3)28(33)19-31(52)43(26,27)4)7-10-32(53)46(15-5-13-44-40(60)38(58)36(56)34(54)29(50)20-47)16-6-14-45-41(61)39(59)37(57)35(55)30(51)21-48/h22-31,33-39,47-52,54-59H,5-21H2,1-4H3,(H,44,60)(H,45,61)/t22?,23?,24?,25-,26-,27?,28?,29?,30?,31+,33?,34?,35?,36?,37?,38?,39?,42+,43-/m1/s1.

What are the key properties of N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide?

N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 876.09 g/mol, XLogP of -2.65, 22 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 129237959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).