[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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate

C41H70N2O7S — CID 158866150

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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate (PubChem CID 158866150) has the molecular formula C41H70N2O7S and a molecular weight of 735.09 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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate
• PubChem CID: 158866150
• Molecular Formula: C41H70N2O7S
• Molecular Weight: 735.09 g/mol
• Exact Mass: 734.49
• 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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate
• SMILES: [H]/N=C(\CCCCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)CS[C@@H]1OC(CO)[C@H](O)[C@@H](O)C1O
• InChI: InChI=1S/C41H70N2O7S/c1-25(2)10-9-11-26(3)31-15-16-32-30-14-13-27-22-29(17-19-40(27,4)33(30)18-20-41(31,32)5)49-39(48)43-21-8-6-7-12-28(42)24-51-38-37(47)36(46)35(45)34(23-44)50-38/h13,25-26,29-38,42,44-47H,6-12,14-24H2,1-5H3,(H,43,48)/b42-28+/t26?,29?,30?,31?,32?,33?,34?,35-,36+,37?,38-,40?,41?/m0/s1
• InChIKey: APOXJCMHTPXHTB-ZUWJRWAUSA-N
• XLogP: 7.24
• TPSA: 152.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.09
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate (CID 158866150) 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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate is [H]/N=C(\CCCCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)CS[C@@H]1OC(CO)[C@H](O)[C@@H](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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate?

The InChIKey is APOXJCMHTPXHTB-ZUWJRWAUSA-N. The full InChI is InChI=1S/C41H70N2O7S/c1-25(2)10-9-11-26(3)31-15-16-32-30-14-13-27-22-29(17-19-40(27,4)33(30)18-20-41(31,32)5)49-39(48)43-21-8-6-7-12-28(42)24-51-38-37(47)36(46)35(45)34(23-44)50-38/h13,25-26,29-38,42,44-47H,6-12,14-24H2,1-5H3,(H,43,48)/b42-28+/t26?,29?,30?,31?,32?,33?,34?,35-,36+,37?,38-,40?,41?/m0/s1.

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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate has a molecular weight of 735.09 g/mol, XLogP of 7.24, 16 rotatable bonds, 6 hydrogen bond donors, and 9 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-imino-7-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptyl]carbamate is sourced from PubChem (CID 158866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).