[(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

C43H52N2O5 — CID 171345059

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-phenylpiperazine-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(c7ccccc7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C43H52N2O5/c1-8-26-49-37(47)40(4)17-16-39(3)18-20-42(6)34-15-14-31-29(2)36(33(46)27-32(31)41(34,5)19-21-43(42,7)35(39)28-40)50-38(48)45-24-22-44(23-25-45)30-12-10-9-11-13-30/h1,9-15,27,35H,16-26,28H2,2-7H3/t35-,39-,40-,41+,42-,43+/m1/s1
InChIKeyUUBRASLFPOLYPO-VZHCALMGSA-N
MW676.90 g/mol
LogP8.19
Rot. Bonds4

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-phenylpiperazine-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-phenylpiperazine-1-carboxylate (PubChem CID 171345059) has the molecular formula C43H52N2O5 and a molecular weight of 676.90 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-phenylpiperazine-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-phenylpiperazine-1-carboxylate
PubChem CID171345059
Molecular FormulaC43H52N2O5
Molecular Weight676.90 g/mol
Exact Mass676.39
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-phenylpiperazine-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(c7ccccc7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C43H52N2O5/c1-8-26-49-37(47)40(4)17-16-39(3)18-20-42(6)34-15-14-31-29(2)36(33(46)27-32(31)41(34,5)19-21-43(42,7)35(39)28-40)50-38(48)45-24-22-44(23-25-45)30-12-10-9-11-13-30/h1,9-15,27,35H,16-26,28H2,2-7H3/t35-,39-,40-,41+,42-,43+/m1/s1
InChIKeyUUBRASLFPOLYPO-VZHCALMGSA-N
XLogP8.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylpiperazine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-[methyl(phenyl)carbamoyl]oxy-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 60168675
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70681994
[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-(4-phenylpiperazine-1-carbonyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70694611
[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70696652
[(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-chlorophenyl)piperazine-1-carboxylate
CID 171342102
[(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
[(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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 171344789
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 171344979
[(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-(4-chlorophenyl)piperazine-1-carboxylate
CID 171345104
[(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] benzo[b][1]benzazepine-11-carboxylate
CID 171350671
[(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
[(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
CID 15954946

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-phenylpiperazine-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-phenylpiperazine-1-carboxylate (CID 171345059) 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-phenylpiperazine-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-phenylpiperazine-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-phenylpiperazine-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(c7ccccc7)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-phenylpiperazine-1-carboxylate?
The InChIKey is UUBRASLFPOLYPO-VZHCALMGSA-N. The full InChI is InChI=1S/C43H52N2O5/c1-8-26-49-37(47)40(4)17-16-39(3)18-20-42(6)34-15-14-31-29(2)36(33(46)27-32(31)41(34,5)19-21-43(42,7)35(39)28-40)50-38(48)45-24-22-44(23-25-45)30-12-10-9-11-13-30/h1,9-15,27,35H,16-26,28H2,2-7H3/t35-,39-,40-,41+,42-,43+/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-phenylpiperazine-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-phenylpiperazine-1-carboxylate has a molecular weight of 676.90 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 171345059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).