[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen

C50H87NO3 — CID 143991791

About [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen (PubChem CID 143991791) has the molecular formula C50H87NO3 and a molecular weight of 750.25 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen
• PubChem CID: 143991791
• Molecular Formula: C50H87NO3
• Molecular Weight: 750.25 g/mol
• Exact Mass: 749.67
• IUPAC Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.[H][H]
• InChI: InChI=1S/C50H85NO3.H2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-42(52)28-24-37-51-48(53)54-43-33-35-49(5)41(38-43)29-30-44-46-32-31-45(40(4)26-23-25-39(2)3)50(46,6)36-34-47(44)49;/h11-12,14-15,29,39-40,43-47H,7-10,13,16-28,30-38H2,1-6H3,(H,51,53);1H/b12-11-,15-14-;/t40-,43+,44?,45-,46?,47?,49+,50-;/m1./s1
• InChIKey: BKQUIABVXUYQPO-PVAMEBKHSA-N
• XLogP: 14.92
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.25
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen?

The IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen (CID 143991791) is [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen.

What is the SMILES notation for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen?

The canonical SMILES for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.[H][H].

What is the InChIKey of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen?

The InChIKey is BKQUIABVXUYQPO-PVAMEBKHSA-N. The full InChI is InChI=1S/C50H85NO3.H2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-42(52)28-24-37-51-48(53)54-43-33-35-49(5)41(38-43)29-30-44-46-32-31-45(40(4)26-23-25-39(2)3)50(46,6)36-34-47(44)49;/h11-12,14-15,29,39-40,43-47H,7-10,13,16-28,30-38H2,1-6H3,(H,51,53);1H/b12-11-,15-14-;/t40-,43+,44?,45-,46?,47?,49+,50-;/m1./s1.

What are the key properties of [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen?

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen has a molecular weight of 750.25 g/mol, XLogP of 14.92, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(13Z,16Z)-4-oxodocosa-13,16-dienyl]carbamate;molecular hydrogen is sourced from PubChem (CID 143991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).