[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate

C73H124N2O33 — CID 58815189

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate (PubChem CID 58815189) has the molecular formula C73H124N2O33 and a molecular weight of 1557.78 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate
• PubChem CID: 58815189
• Molecular Formula: C73H124N2O33
• Molecular Weight: 1557.78 g/mol
• Exact Mass: 1556.81
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate
• SMILES: CCC1OC(OC2C(CO)OC(OC3C(COC(=O)NCCCCCCNC(=O)OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)OC(OCC4OC(OC5C(CO)OC(OC6C(CO)OC(OC)C(O)C6O)C(O)C5O)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C73H124N2O33/c1-8-40-46(79)48(81)54(87)66(99-40)105-61-42(28-77)102-69(59(92)53(61)86)108-63-45(104-65(57(90)51(63)84)96-30-44-47(80)49(82)55(88)67(103-44)106-62-43(29-78)101-68(58(91)52(62)85)107-60-41(27-76)100-64(95-7)56(89)50(60)83)31-97-70(93)74-24-11-9-10-12-25-75-71(94)98-35-20-22-72(5)34(26-35)16-17-36-38-19-18-37(33(4)15-13-14-32(2)3)73(38,6)23-21-39(36)72/h16,32-33,35-69,76-92H,8-15,17-31H2,1-7H3,(H,74,93)(H,75,94)
• InChIKey: NOGSIZLARLUBBV-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 531.33 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.78
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate (CID 58815189) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate.

What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate?

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate is CCC1OC(OC2C(CO)OC(OC3C(COC(=O)NCCCCCCNC(=O)OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)OC(OCC4OC(OC5C(CO)OC(OC6C(CO)OC(OC)C(O)C6O)C(O)C5O)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate?

The InChIKey is NOGSIZLARLUBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H124N2O33/c1-8-40-46(79)48(81)54(87)66(99-40)105-61-42(28-77)102-69(59(92)53(61)86)108-63-45(104-65(57(90)51(63)84)96-30-44-47(80)49(82)55(88)67(103-44)106-62-43(29-78)101-68(58(91)52(62)85)107-60-41(27-76)100-64(95-7)56(89)50(60)83)31-97-70(93)74-24-11-9-10-12-25-75-71(94)98-35-20-22-72(5)34(26-35)16-17-36-38-19-18-37(33(4)15-13-14-32(2)3)73(38,6)23-21-39(36)72/h16,32-33,35-69,76-92H,8-15,17-31H2,1-7H3,(H,74,93)(H,75,94).

What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate?

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate has a molecular weight of 1557.78 g/mol, XLogP of -2.60, 31 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[[6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-[5-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 58815189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).