4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide

C42H74N2O13 — CID 91037841

About 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide

4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide (PubChem CID 91037841) has the molecular formula C42H74N2O13 and a molecular weight of 815.05 g/mol. Its IUPAC name is 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide.

Molecular Properties

• Compound Name: 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide
• PubChem CID: 91037841
• Molecular Formula: C42H74N2O13
• Molecular Weight: 815.05 g/mol
• Exact Mass: 814.52
• IUPAC Name: 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide
• SMILES: CC(CCC(=O)N(C)CCCNC(=O)C(O)C(O)C(CC1OC(CO)C(O)C(C)C1O)C(O)CO)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C
• InChI: InChI=1S/C42H74N2O13/c1-21(26-8-9-27-35-28(18-33(50)42(26,27)4)41(3)12-11-24(47)15-23(41)16-29(35)48)7-10-34(51)44(5)14-6-13-43-40(56)39(55)38(54)25(30(49)19-45)17-31-36(52)22(2)37(53)32(20-46)57-31/h21-33,35-39,45-50,52-55H,6-20H2,1-5H3,(H,43,56)/t21?,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33+,35?,36?,37?,38?,39?,41+,42-/m1/s1
• InChIKey: PAGYYOBOLCPHCC-VNBWBCEESA-N
• XLogP: -0.47
• TPSA: 260.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.05
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	11
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 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide?

The IUPAC name of 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide (CID 91037841) is 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide.

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

The canonical SMILES for 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide is CC(CCC(=O)N(C)CCCNC(=O)C(O)C(O)C(CC1OC(CO)C(O)C(C)C1O)C(O)CO)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C.

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

The InChIKey is PAGYYOBOLCPHCC-VNBWBCEESA-N. The full InChI is InChI=1S/C42H74N2O13/c1-21(26-8-9-27-35-28(18-33(50)42(26,27)4)41(3)12-11-24(47)15-23(41)16-29(35)48)7-10-34(51)44(5)14-6-13-43-40(56)39(55)38(54)25(30(49)19-45)17-31-36(52)22(2)37(53)32(20-46)57-31/h21-33,35-39,45-50,52-55H,6-20H2,1-5H3,(H,43,56)/t21?,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33+,35?,36?,37?,38?,39?,41+,42-/m1/s1.

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

4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide has a molecular weight of 815.05 g/mol, XLogP of -0.47, 16 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]methyl]-2,3,5,6-tetrahydroxy-N-[3-[methyl-[4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide is sourced from PubChem (CID 91037841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).