[(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

C47H51NO5 — CID 171344789

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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7CCc7ccccc76)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C47H51NO5/c1-8-27-52-41(50)44(4)22-21-43(3)23-25-46(6)38-20-19-33-30(2)40(37(49)28-34(33)45(38,5)24-26-47(46,7)39(43)29-44)53-42(51)48-35-15-11-9-13-31(35)17-18-32-14-10-12-16-36(32)48/h1,9-16,19-20,28,39H,17-18,21-27,29H2,2-7H3/t39-,43-,44-,45+,46-,47+/m1/s1
InChIKeyAEVKBBQWOLOLFH-BNOJDONBSA-N
MW709.93 g/mol
LogP10.31
Rot. Bonds3

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] 5,6-dihydrobenzo[b][1]benzazepine-11-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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (PubChem CID 171344789) has the molecular formula C47H51NO5 and a molecular weight of 709.93 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] 5,6-dihydrobenzo[b][1]benzazepine-11-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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
PubChem CID171344789
Molecular FormulaC47H51NO5
Molecular Weight709.93 g/mol
Exact Mass709.38
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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7CCc7ccccc76)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C47H51NO5/c1-8-27-52-41(50)44(4)22-21-43(3)23-25-46(6)38-20-19-33-30(2)40(37(49)28-34(33)45(38,5)24-26-47(46,7)39(43)29-44)53-42(51)48-35-15-11-9-13-31(35)17-18-32-14-10-12-16-36(32)48/h1,9-16,19-20,28,39H,17-18,21-27,29H2,2-7H3/t39-,43-,44-,45+,46-,47+/m1/s1
InChIKeyAEVKBBQWOLOLFH-BNOJDONBSA-N
XLogP10.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.93
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 5,6-dihydrobenzo[b][1]benzazepine-11-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
[2-(2-methylanilino)-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 145989556
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-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] 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] phenothiazine-10-carboxylate
CID 171358237

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] 5,6-dihydrobenzo[b][1]benzazepine-11-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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (CID 171344789) 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] 5,6-dihydrobenzo[b][1]benzazepine-11-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] 5,6-dihydrobenzo[b][1]benzazepine-11-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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7CCc7ccccc76)=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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The InChIKey is AEVKBBQWOLOLFH-BNOJDONBSA-N. The full InChI is InChI=1S/C47H51NO5/c1-8-27-52-41(50)44(4)22-21-43(3)23-25-46(6)38-20-19-33-30(2)40(37(49)28-34(33)45(38,5)24-26-47(46,7)39(43)29-44)53-42(51)48-35-15-11-9-13-31(35)17-18-32-14-10-12-16-36(32)48/h1,9-16,19-20,28,39H,17-18,21-27,29H2,2-7H3/t39-,43-,44-,45+,46-,47+/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] 5,6-dihydrobenzo[b][1]benzazepine-11-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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate has a molecular weight of 709.93 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 171344789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).