(4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione

C35H42O6 — CID 91152138

IUPAC(4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
SMILESCC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#CC5(C)CCCCC5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C
InChIInChI=1S/C35H42O6/c1-19(2)27-20(3)25(21(4)36)30(39)35(41)31(40)28-29(38)26-23(17-33(28,6)18-34(27,35)7)22(11-12-24(26)37)13-16-32(5)14-9-8-10-15-32/h11-12,19,25,28,37,41H,8-10,14-15,17-18H2,1-7H3/t25?,28?,33-,34-,35+/m0/s1
InChIKeyILBKMWXEOPPBAX-FXOXGOLPSA-N
MW558.72 g/mol
LogP5.55
Rot. Bonds2

About (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 91152138) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

Compound Name(4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
PubChem CID91152138
Molecular FormulaC35H42O6
Molecular Weight558.72 g/mol
Exact Mass558.30
IUPAC Name(4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
SMILESCC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#CC5(C)CCCCC5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C
InChIInChI=1S/C35H42O6/c1-19(2)27-20(3)25(21(4)36)30(39)35(41)31(40)28-29(38)26-23(17-33(28,6)18-34(27,35)7)22(11-12-24(26)37)13-16-32(5)14-9-8-10-15-32/h11-12,19,25,28,37,41H,8-10,14-15,17-18H2,1-7H3/t25?,28?,33-,34-,35+/m0/s1
InChIKeyILBKMWXEOPPBAX-FXOXGOLPSA-N
XLogP5.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione with MolForge

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

Launch Full Analysis

Related Compounds

(4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 90914735
(4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123422596
(4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 91585204
N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide
CID 91549159
N-[[(6aR,10aS,11aS)-8-acetyl-3-tert-butyl-4,6a-dihydroxy-9,10a,11a-trimethyl-5,6,7-trioxo-10-propan-2-yl-5a,8,11,12-tetrahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
CID 91516020
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(Z)-5-oxohex-2-en-2-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123776330
(4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123674041
(4aR,5aR,12aR)-2-acetyl-9-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-propan-2-ylphenyl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123892314
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-(4-pentylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243119
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(E)-2-methylhex-1-enyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123434267
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methanesulfonamido)prop-1-ynyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90970934
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[4-(5-methyl-2-oxohexyl)phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123196303

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The IUPAC name of (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 91152138) is (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione.
What is the SMILES notation for (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The canonical SMILES for (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione is CC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C#CC5(C)CCCCC5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C.
What is the InChIKey of (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The InChIKey is ILBKMWXEOPPBAX-FXOXGOLPSA-N. The full InChI is InChI=1S/C35H42O6/c1-19(2)27-20(3)25(21(4)36)30(39)35(41)31(40)28-29(38)26-23(17-33(28,6)18-34(27,35)7)22(11-12-24(26)37)13-16-32(5)14-9-8-10-15-32/h11-12,19,25,28,37,41H,8-10,14-15,17-18H2,1-7H3/t25?,28?,33-,34-,35+/m0/s1.
What are the key properties of (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?
(4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 558.72 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,12aR)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-7-[2-(1-methylcyclohexyl)ethynyl]-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 91152138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).