[(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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate

C44H62O8 — CID 54277500

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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate

[(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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate (PubChem CID 54277500) has the molecular formula C44H62O8 and a molecular weight of 718.97 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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate.

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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate
• PubChem CID: 54277500
• Molecular Formula: C44H62O8
• Molecular Weight: 718.97 g/mol
• Exact Mass: 718.44
• 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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate
• SMILES: C=CC(=O)OCCOc1ccc(C(=O)OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1OCCOC(=O)C=C
• InChI: InChI=1S/C44H62O8/c1-8-40(45)50-25-23-48-38-18-13-31(27-39(38)49-24-26-51-41(46)9-2)42(47)52-33-19-21-43(6)32(28-33)14-15-34-36-17-16-35(30(5)12-10-11-29(3)4)44(36,7)22-20-37(34)43/h8-9,13-14,18,27,29-30,33-37H,1-2,10-12,15-17,19-26,28H2,3-7H3/t30-,33?,34?,35-,36?,37?,43+,44-/m1/s1
• InChIKey: ROKSUBDZOVMAGK-JHLZVTIOSA-N
• XLogP: 9.47
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.97
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate (CID 54277500) 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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate.

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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate is C=CC(=O)OCCOc1ccc(C(=O)OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1OCCOC(=O)C=C.

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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

The InChIKey is ROKSUBDZOVMAGK-JHLZVTIOSA-N. The full InChI is InChI=1S/C44H62O8/c1-8-40(45)50-25-23-48-38-18-13-31(27-39(38)49-24-26-51-41(46)9-2)42(47)52-33-19-21-43(6)32(28-33)14-15-34-36-17-16-35(30(5)12-10-11-29(3)4)44(36,7)22-20-37(34)43/h8-9,13-14,18,27,29-30,33-37H,1-2,10-12,15-17,19-26,28H2,3-7H3/t30-,33?,34?,35-,36?,37?,43+,44-/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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

[(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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate has a molecular weight of 718.97 g/mol, XLogP of 9.47, 17 rotatable bonds, 0 hydrogen bond donors, and 8 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] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate is sourced from PubChem (CID 54277500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).