[(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C43H64O5 — CID 126549653

IUPAC[(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CCC(C(C)CCCC(C)C)[C@@]5(C)CCC43)C2)cc1
InChIInChI=1S/C43H64O5/c1-7-40(44)47-28-11-9-8-10-27-46-34-18-15-32(16-19-34)41(45)48-35-23-25-42(5)33(29-35)17-20-36-38-22-21-37(31(4)14-12-13-30(2)3)43(38,6)26-24-39(36)42/h7,15-19,30-31,35-39H,1,8-14,20-29H2,2-6H3/t31?,35-,36?,37?,38?,39?,42-,43+/m0/s1
InChIKeyXQHGSDQVLKQRNZ-XBWAUWEASA-N
MW660.98 g/mol
LogP10.92
Rot. Bonds16

About [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 126549653) has the molecular formula C43H64O5 and a molecular weight of 660.98 g/mol. Its IUPAC name is [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID126549653
Molecular FormulaC43H64O5
Molecular Weight660.98 g/mol
Exact Mass660.48
IUPAC Name[(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CCC(C(C)CCCC(C)C)[C@@]5(C)CCC43)C2)cc1
InChIInChI=1S/C43H64O5/c1-7-40(44)47-28-11-9-8-10-27-46-34-18-15-32(16-19-34)41(45)48-35-23-25-42(5)33(29-35)17-20-36-38-22-21-37(31(4)14-12-13-30(2)3)43(38,6)26-24-39(36)42/h7,15-19,30-31,35-39H,1,8-14,20-29H2,2-6H3/t31?,35-,36?,37?,38?,39?,42-,43+/m0/s1
InChIKeyXQHGSDQVLKQRNZ-XBWAUWEASA-N
XLogP10.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.98
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-decoxybenzoate
CID 99568094
[(3S,8R,9R,10R,13R,14R,17S)-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] 4-butoxybenzoate
CID 124914368
[(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
5-[[(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]oxy]pentyl prop-2-enoate
CID 118010757
[(10R,13R)-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] 4-ethoxybenzoate;methane
CID 157441584
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
CID 99568100
[(3S,8S,9S,10R,13R,14S,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] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate
CID 10795132
[(3S,8R,9R,10R,13S,14R)-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] benzoate
CID 53393669
[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] benzoate;ethane;methanamine
CID 158498256
[(3S,8S,9S,10R,13R,14S,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] 4-ethynylbenzoate
CID 90353765
4-[4-[[4-[[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]oxycarbonyl]phenyl]diazenyl]phenoxy]butyl-ethylidene-methylazanium
CID 123547682
4-[[(3S,8S,9S,10R,13R,14R,17S)-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]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163175061

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 126549653) is [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CCC(C(C)CCCC(C)C)[C@@]5(C)CCC43)C2)cc1.
What is the InChIKey of [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is XQHGSDQVLKQRNZ-XBWAUWEASA-N. The full InChI is InChI=1S/C43H64O5/c1-7-40(44)47-28-11-9-8-10-27-46-34-18-15-32(16-19-34)41(45)48-35-23-25-42(5)33(29-35)17-20-36-38-22-21-37(31(4)14-12-13-30(2)3)43(38,6)26-24-39(36)42/h7,15-19,30-31,35-39H,1,8-14,20-29H2,2-6H3/t31?,35-,36?,37?,38?,39?,42-,43+/m0/s1.
What are the key properties of [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 660.98 g/mol, XLogP of 10.92, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13R)-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] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 126549653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).