[(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] (Z)-18-[(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]octadec-9-enoate

C72H122O2 — CID 87093743

About [(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] (Z)-18-[(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]octadec-9-enoate

[(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] (Z)-18-[(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]octadec-9-enoate (PubChem CID 87093743) has the molecular formula C72H122O2 and a molecular weight of 1019.77 g/mol. Its IUPAC name is [(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] (Z)-18-[(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]octadec-9-enoate.

Molecular Properties

• Compound Name: [(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] (Z)-18-[(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]octadec-9-enoate
• PubChem CID: 87093743
• Molecular Formula: C72H122O2
• Molecular Weight: 1019.77 g/mol
• Exact Mass: 1018.94
• IUPAC Name: [(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] (Z)-18-[(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]octadec-9-enoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(CCCCCCCC/C=C\CCCCCCCC(=O)OC5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@H](C)CCCC(C)C)C5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C72H122O2/c1-52(2)28-26-30-54(5)62-38-40-64-60-36-34-57-50-56(42-46-69(57,7)66(60)44-48-71(62,64)9)32-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-33-68(73)74-59-43-47-70(8)58(51-59)35-37-61-65-41-39-63(55(6)31-27-29-53(3)4)72(65,10)49-45-67(61)70/h11,13,34-35,52-56,59-67H,12,14-33,36-51H2,1-10H3/b13-11-/t54-,55-,56?,59?,60?,61?,62-,63-,64?,65?,66?,67?,69+,70+,71-,72-/m1/s1
• InChIKey: JTAPEEWEFXYUQI-RQXFSSODSA-N
• XLogP: 22.00
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.77
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [(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] (Z)-18-[(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]octadec-9-enoate?

The IUPAC name of [(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] (Z)-18-[(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]octadec-9-enoate (CID 87093743) is [(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] (Z)-18-[(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]octadec-9-enoate.

What is the SMILES notation for [(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] (Z)-18-[(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]octadec-9-enoate?

The canonical SMILES for [(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] (Z)-18-[(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]octadec-9-enoate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(CCCCCCCC/C=C\CCCCCCCC(=O)OC5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@H](C)CCCC(C)C)C5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(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] (Z)-18-[(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]octadec-9-enoate?

The InChIKey is JTAPEEWEFXYUQI-RQXFSSODSA-N. The full InChI is InChI=1S/C72H122O2/c1-52(2)28-26-30-54(5)62-38-40-64-60-36-34-57-50-56(42-46-69(57,7)66(60)44-48-71(62,64)9)32-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-33-68(73)74-59-43-47-70(8)58(51-59)35-37-61-65-41-39-63(55(6)31-27-29-53(3)4)72(65,10)49-45-67(61)70/h11,13,34-35,52-56,59-67H,12,14-33,36-51H2,1-10H3/b13-11-/t54-,55-,56?,59?,60?,61?,62-,63-,64?,65?,66?,67?,69+,70+,71-,72-/m1/s1.

What are the key properties of [(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] (Z)-18-[(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]octadec-9-enoate?

[(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] (Z)-18-[(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]octadec-9-enoate has a molecular weight of 1019.77 g/mol, XLogP of 22.00, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (Z)-18-[(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]octadec-9-enoate is sourced from PubChem (CID 87093743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).