(4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

C39H40O7 — CID 123918692

IUPAC(4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(OCc2ccccc2)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4cccc(OCc5ccccc5)c4C(=O)C3C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C39H40O7/c1-23(2)31-34(46-21-26-15-10-7-11-16-26)29(24(3)40)35(42)39(44)36(43)32-33(41)30-27(19-37(32,4)22-38(31,39)5)17-12-18-28(30)45-20-25-13-8-6-9-14-25/h6-18,23,31-32,44H,19-22H2,1-5H3/t31?,32?,37-,38-,39+/m1/s1
InChIKeyKOBSDKTXXBJEEO-NIYKCDRHSA-N
MW620.74 g/mol
LogP6.25
Rot. Bonds8

About (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 123918692) has the molecular formula C39H40O7 and a molecular weight of 620.74 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

Compound Name(4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
PubChem CID123918692
Molecular FormulaC39H40O7
Molecular Weight620.74 g/mol
Exact Mass620.28
IUPAC Name(4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(OCc2ccccc2)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4cccc(OCc5ccccc5)c4C(=O)C3C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C39H40O7/c1-23(2)31-34(46-21-26-15-10-7-11-16-26)29(24(3)40)35(42)39(44)36(43)32-33(41)30-27(19-37(32,4)22-38(31,39)5)17-12-18-28(30)45-20-25-13-8-6-9-14-25/h6-18,23,31-32,44H,19-22H2,1-5H3/t31?,32?,37-,38-,39+/m1/s1
InChIKeyKOBSDKTXXBJEEO-NIYKCDRHSA-N
XLogP6.25
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-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

(4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123960414
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-7-[3-(3-methoxy-2-oxopropyl)phenyl]-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123281884
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-(oxan-4-ylmethyl)phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123307603
6-acetyl-3-ethyl-3-methyl-8-phenylmethoxy-2,4-dihydronaphthalen-1-one
CID 20531464
(4R,4aR,5aR,12aS)-4-(dimethylamino)-11,12a-dihydroxy-1,12-dioxo-3,10-bis(phenylmethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476298
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919
7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione
CID 177020133
2-[2-methyl-1-(2-phenylmethoxyphenyl)cyclopropyl]oxyacetic acid
CID 174211752
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
N-[(2S)-butan-2-yl]-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 8552006
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1035443
2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 26457313

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The IUPAC name of (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 123918692) is (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.
What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is CC(=O)C1=C(OCc2ccccc2)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4cccc(OCc5ccccc5)c4C(=O)C3C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The InChIKey is KOBSDKTXXBJEEO-NIYKCDRHSA-N. The full InChI is InChI=1S/C39H40O7/c1-23(2)31-34(46-21-26-15-10-7-11-16-26)29(24(3)40)35(42)39(44)36(43)32-33(41)30-27(19-37(32,4)22-38(31,39)5)17-12-18-28(30)45-20-25-13-8-6-9-14-25/h6-18,23,31-32,44H,19-22H2,1-5H3/t31?,32?,37-,38-,39+/m1/s1.
What are the key properties of (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
(4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 620.74 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 123918692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).