[10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate

C44H62O4 — CID 142315506

IUPAC[10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate
SMILESCCC12CCC(OC(=O)c3ccc(C)cc3)CC1C(OC(=O)c1ccc(C)cc1)CC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12
InChIInChI=1S/C44H62O4/c1-8-44-25-22-34(47-41(45)32-16-12-29(4)13-17-32)26-39(44)40(48-42(46)33-18-14-30(5)15-19-33)27-35-37-21-20-36(31(6)11-9-10-28(2)3)43(37,7)24-23-38(35)44/h12-19,28,31,34-40H,8-11,20-27H2,1-7H3
InChIKeyLHOPURUURTXZAT-UHFFFAOYSA-N
MW654.98 g/mol
LogP11.18
Rot. Bonds10

About [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate

[10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate (PubChem CID 142315506) has the molecular formula C44H62O4 and a molecular weight of 654.98 g/mol. Its IUPAC name is [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate
PubChem CID142315506
Molecular FormulaC44H62O4
Molecular Weight654.98 g/mol
Exact Mass654.46
IUPAC Name[10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate
SMILESCCC12CCC(OC(=O)c3ccc(C)cc3)CC1C(OC(=O)c1ccc(C)cc1)CC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12
InChIInChI=1S/C44H62O4/c1-8-44-25-22-34(47-41(45)32-16-12-29(4)13-17-32)26-39(44)40(48-42(46)33-18-14-30(5)15-19-33)27-35-37-21-20-36(31(6)11-9-10-28(2)3)43(37,7)24-23-38(35)44/h12-19,28,31,34-40H,8-11,20-27H2,1-7H3
InChIKeyLHOPURUURTXZAT-UHFFFAOYSA-N
XLogP11.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(4-nitrobenzoyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 102145814
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 168664953
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 14926856
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(4,4-difluoropent-1-ynyl)benzoate
CID 170854897
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trifluorobenzoate
CID 100984308
[(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
[(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
[(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
[(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
[6-(3-aminobenzoyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 160894730

Frequently Asked Questions

What is the IUPAC name of [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate?
The IUPAC name of [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate (CID 142315506) is [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate.
What is the SMILES notation for [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate?
The canonical SMILES for [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate is CCC12CCC(OC(=O)c3ccc(C)cc3)CC1C(OC(=O)c1ccc(C)cc1)CC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12.
What is the InChIKey of [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate?
The InChIKey is LHOPURUURTXZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O4/c1-8-44-25-22-34(47-41(45)32-16-12-29(4)13-17-32)26-39(44)40(48-42(46)33-18-14-30(5)15-19-33)27-35-37-21-20-36(31(6)11-9-10-28(2)3)43(37,7)24-23-38(35)44/h12-19,28,31,34-40H,8-11,20-27H2,1-7H3.
What are the key properties of [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate?
[10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate has a molecular weight of 654.98 g/mol, XLogP of 11.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-ethyl-13-methyl-6-(4-methylbenzoyl)oxy-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzoate is sourced from PubChem (CID 142315506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).