1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate

C49H68O7 — CID 102276061

IUPAC1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate
SMILESCOc1ccc(OC(=O)c2ccc(OC(=O)CCCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1
InChIInChI=1S/C49H68O7/c1-33(2)12-11-13-34(3)42-26-27-43-41-25-18-36-32-40(28-30-48(36,4)44(41)29-31-49(42,43)5)55-46(51)15-10-8-7-9-14-45(50)54-38-19-16-35(17-20-38)47(52)56-39-23-21-37(53-6)22-24-39/h16-24,33-34,40-44H,7-15,25-32H2,1-6H3/t34-,40+,41+,42-,43+,44+,48+,49-/m1/s1
InChIKeyZPRBBDDUCBSAGA-ZPLKKCEKSA-N
MW769.08 g/mol
LogP12.11
Rot. Bonds17

About 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate

1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate (PubChem CID 102276061) has the molecular formula C49H68O7 and a molecular weight of 769.08 g/mol. Its IUPAC name is 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate.

Molecular Properties

Compound Name1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate
PubChem CID102276061
Molecular FormulaC49H68O7
Molecular Weight769.08 g/mol
Exact Mass768.50
IUPAC Name1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate
SMILESCOc1ccc(OC(=O)c2ccc(OC(=O)CCCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1
InChIInChI=1S/C49H68O7/c1-33(2)12-11-13-34(3)42-26-27-43-41-25-18-36-32-40(28-30-48(36,4)44(41)29-31-49(42,43)5)55-46(51)15-10-8-7-9-14-45(50)54-38-19-16-35(17-20-38)47(52)56-39-23-21-37(53-6)22-24-39/h16-24,33-34,40-44H,7-15,25-32H2,1-6H3/t34-,40+,41+,42-,43+,44+,48+,49-/m1/s1
InChIKeyZPRBBDDUCBSAGA-ZPLKKCEKSA-N
XLogP12.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.08
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate with MolForge

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Related Compounds

1-O-[(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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate
CID 102276062
1-O-[(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-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate
CID 102055313
[(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] 12-[4-(4-methoxyphenyl)phenoxy]dodecanoate
CID 102041951
1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate
CID 101395090
1-O-[(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] 22-O-(4-phenyldiazenylphenyl) docosanedioate
CID 101168786
1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate
CID 101228677
1-O-[(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] 22-O-(4-phenyldiazenylphenyl) docosanedioate
CID 101133070
1-O-[(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-O-[(3S,8S,9R,10S,13S,14S,17S)-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] butanedioate
CID 124897766
[(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] 8-[4-[4-[6-[[(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]oxy]-6-oxohexoxy]phenyl]phenoxy]octanoate
CID 102327720
[(3S,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] octadecanoate
CID 99565405
[(3R,8S,9R,10R,13R,14R,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] 18-hydroxyoctadecanoate
CID 125121464

Frequently Asked Questions

What is the IUPAC name of 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate?
The IUPAC name of 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate (CID 102276061) is 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate.
What is the SMILES notation for 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate?
The canonical SMILES for 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate is COc1ccc(OC(=O)c2ccc(OC(=O)CCCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1.
What is the InChIKey of 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate?
The InChIKey is ZPRBBDDUCBSAGA-ZPLKKCEKSA-N. The full InChI is InChI=1S/C49H68O7/c1-33(2)12-11-13-34(3)42-26-27-43-41-25-18-36-32-40(28-30-48(36,4)44(41)29-31-49(42,43)5)55-46(51)15-10-8-7-9-14-45(50)54-38-19-16-35(17-20-38)47(52)56-39-23-21-37(53-6)22-24-39/h16-24,33-34,40-44H,7-15,25-32H2,1-6H3/t34-,40+,41+,42-,43+,44+,48+,49-/m1/s1.
What are the key properties of 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate?
1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate has a molecular weight of 769.08 g/mol, XLogP of 12.11, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(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] 8-O-[4-(4-methoxyphenoxy)carbonylphenyl] octanedioate is sourced from PubChem (CID 102276061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).