[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate

C42H53F3N2O6 — CID 58482169

IUPAC[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate
SMILESCC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCCC(=O)CCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]1[C@H]2C
InChIInChI=1S/C42H53F3N2O6/c1-24-21-33-36(47(23-24)38(50)42(43,44)45)26(3)41(53-33)19-17-31-32-15-13-28-22-30(16-18-40(28,4)35(32)37(49)34(31)25(41)2)52-39(51)46-20-8-11-29(48)14-12-27-9-6-5-7-10-27/h5-7,9-10,13,24,26,30-33,35-36H,8,11-12,14-23H2,1-4H3,(H,46,51)/t24-,26+,30-,31-,32-,33+,35+,36-,40-,41-/m0/s1
InChIKeyZKBRPAMNQQFUDJ-UJFCCZGMSA-N
MW738.89 g/mol
LogP7.70
Rot. Bonds8

About [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate

[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate (PubChem CID 58482169) has the molecular formula C42H53F3N2O6 and a molecular weight of 738.89 g/mol. Its IUPAC name is [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate.

Molecular Properties

Compound Name[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate
PubChem CID58482169
Molecular FormulaC42H53F3N2O6
Molecular Weight738.89 g/mol
Exact Mass738.39
IUPAC Name[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate
SMILESCC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCCC(=O)CCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]1[C@H]2C
InChIInChI=1S/C42H53F3N2O6/c1-24-21-33-36(47(23-24)38(50)42(43,44)45)26(3)41(53-33)19-17-31-32-15-13-28-22-30(16-18-40(28,4)35(32)37(49)34(31)25(41)2)52-39(51)46-20-8-11-29(48)14-12-27-9-6-5-7-10-27/h5-7,9-10,13,24,26,30-33,35-36H,8,11-12,14-23H2,1-4H3,(H,46,51)/t24-,26+,30-,31-,32-,33+,35+,36-,40-,41-/m0/s1
InChIKeyZKBRPAMNQQFUDJ-UJFCCZGMSA-N
XLogP7.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?
The IUPAC name of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate (CID 58482169) is [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate.
What is the SMILES notation for [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?
The canonical SMILES for [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate is CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)NCCCC(=O)CCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]1[C@H]2C.
What is the InChIKey of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?
The InChIKey is ZKBRPAMNQQFUDJ-UJFCCZGMSA-N. The full InChI is InChI=1S/C42H53F3N2O6/c1-24-21-33-36(47(23-24)38(50)42(43,44)45)26(3)41(53-33)19-17-31-32-15-13-28-22-30(16-18-40(28,4)35(32)37(49)34(31)25(41)2)52-39(51)46-20-8-11-29(48)14-12-27-9-6-5-7-10-27/h5-7,9-10,13,24,26,30-33,35-36H,8,11-12,14-23H2,1-4H3,(H,46,51)/t24-,26+,30-,31-,32-,33+,35+,36-,40-,41-/m0/s1.
What are the key properties of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate?
[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate has a molecular weight of 738.89 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] N-(4-oxo-6-phenylhexyl)carbamate is sourced from PubChem (CID 58482169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).