[(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate

C50H63FO6 — CID 58453510

IUPAC[(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc6cc(OC(=O)c7ccc(OCCC8(C)CO8)cc7F)ccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C50H63FO6/c1-31(2)8-7-9-32(3)42-18-19-43-40-16-13-36-28-39(20-22-49(36,5)44(40)21-23-50(42,43)6)56-46(52)35-11-10-34-27-38(14-12-33(34)26-35)57-47(53)41-17-15-37(29-45(41)51)54-25-24-48(4)30-55-48/h10-15,17,26-27,29,31-32,39-40,42-44H,7-9,16,18-25,28,30H2,1-6H3/t32-,39+,40+,42-,43+,44+,48?,49+,50-/m1/s1
InChIKeyPMHAZDSSAICDQG-LDHPYXRESA-N
MW779.05 g/mol
LogP12.32
Rot. Bonds13

About [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate

[(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 58453510) has the molecular formula C50H63FO6 and a molecular weight of 779.05 g/mol. Its IUPAC name is [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate
PubChem CID58453510
Molecular FormulaC50H63FO6
Molecular Weight779.05 g/mol
Exact Mass778.46
IUPAC Name[(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc6cc(OC(=O)c7ccc(OCCC8(C)CO8)cc7F)ccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C50H63FO6/c1-31(2)8-7-9-32(3)42-18-19-43-40-16-13-36-28-39(20-22-49(36,5)44(40)21-23-50(42,43)6)56-46(52)35-11-10-34-27-38(14-12-33(34)26-35)57-47(53)41-17-15-37(29-45(41)51)54-25-24-48(4)30-55-48/h10-15,17,26-27,29,31-32,39-40,42-44H,7-9,16,18-25,28,30H2,1-6H3/t32-,39+,40+,42-,43+,44+,48?,49+,50-/m1/s1
InChIKeyPMHAZDSSAICDQG-LDHPYXRESA-N
XLogP12.32
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.05
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate (CID 58453510) is [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc6cc(OC(=O)c7ccc(OCCC8(C)CO8)cc7F)ccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is PMHAZDSSAICDQG-LDHPYXRESA-N. The full InChI is InChI=1S/C50H63FO6/c1-31(2)8-7-9-32(3)42-18-19-43-40-16-13-36-28-39(20-22-49(36,5)44(40)21-23-50(42,43)6)56-46(52)35-11-10-34-27-38(14-12-33(34)26-35)57-47(53)41-17-15-37(29-45(41)51)54-25-24-48(4)30-55-48/h10-15,17,26-27,29,31-32,39-40,42-44H,7-9,16,18-25,28,30H2,1-6H3/t32-,39+,40+,42-,43+,44+,48?,49+,50-/m1/s1.
What are the key properties of [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate?
[(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 779.05 g/mol, XLogP of 12.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 6-[2-fluoro-4-[2-(2-methyloxiran-2-yl)ethoxy]benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 58453510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).