[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate

C44H54N2O6 — CID 171344570

IUPAC[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7cccc(OC)c7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C44H54N2O6/c1-9-25-51-38(48)41(4)16-15-40(3)17-19-43(6)35-14-13-32-29(2)37(34(47)27-33(32)42(35,5)18-20-44(43,7)36(40)28-41)52-39(49)46-23-21-45(22-24-46)30-11-10-12-31(26-30)50-8/h1,10-14,26-27,36H,15-25,28H2,2-8H3/t36-,40-,41-,42+,43-,44+/m1/s1
InChIKeyUVXRSWKLJSRGSY-DBNCYVEASA-N
MW706.92 g/mol
LogP8.20
Rot. Bonds5

About [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate

[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 171344570) has the molecular formula C44H54N2O6 and a molecular weight of 706.92 g/mol. Its IUPAC name is [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate
PubChem CID171344570
Molecular FormulaC44H54N2O6
Molecular Weight706.92 g/mol
Exact Mass706.40
IUPAC Name[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7cccc(OC)c7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C44H54N2O6/c1-9-25-51-38(48)41(4)16-15-40(3)17-19-43(6)35-14-13-32-29(2)37(34(47)27-33(32)42(35,5)18-20-44(43,7)36(40)28-41)52-39(49)46-23-21-45(22-24-46)30-11-10-12-31(26-30)50-8/h1,10-14,26-27,36H,15-25,28H2,2-8H3/t36-,40-,41-,42+,43-,44+/m1/s1
InChIKeyUVXRSWKLJSRGSY-DBNCYVEASA-N
XLogP8.20
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate with MolForge

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Related Compounds

[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70684111
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70692561
[2-(3-methoxyanilino)-2-oxoethyl] (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145994286
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-phenylpiperazine-1-carboxylate
CID 171345059
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-methoxyphenyl)piperazine-1-carboxylate
CID 171352005
[1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate
CID 57031128
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 67829068
[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
CID 67829069
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-[(3-acetamidophenoxy)methyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 91606116
Methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenoxy]acetate
CID 154683903
2-[(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide
CID 155268059
2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-4-yl]ethyl]acetamide
CID 155268065

Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate (CID 171344570) is [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7cccc(OC)c7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is UVXRSWKLJSRGSY-DBNCYVEASA-N. The full InChI is InChI=1S/C44H54N2O6/c1-9-25-51-38(48)41(4)16-15-40(3)17-19-43(6)35-14-13-32-29(2)37(34(47)27-33(32)42(35,5)18-20-44(43,7)36(40)28-41)52-39(49)46-23-21-45(22-24-46)30-11-10-12-31(26-30)50-8/h1,10-14,26-27,36H,15-25,28H2,2-8H3/t36-,40-,41-,42+,43-,44+/m1/s1.
What are the key properties of [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate?
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 706.92 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(3-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 171344570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).