[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate

C26H32O8 — CID 23256860

IUPAC[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C26H32O8/c1-12(2)17-9-18-19(23(34-15(5)29)22(17)33-14(4)28)26(8)11-16(32-13(3)27)10-25(6,7)24(26)21(31)20(18)30/h9,12,16,31H,10-11H2,1-8H3/t16-,26+/m0/s1
InChIKeyDTNUZFYEDLEELF-YHAMSUFESA-N
MW472.53 g/mol
LogP4.68
Rot. Bonds4

About [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate

[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate (PubChem CID 23256860) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate
PubChem CID23256860
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C26H32O8/c1-12(2)17-9-18-19(23(34-15(5)29)22(17)33-14(4)28)26(8)11-16(32-13(3)27)10-25(6,7)24(26)21(31)20(18)30/h9,12,16,31H,10-11H2,1-8H3/t16-,26+/m0/s1
InChIKeyDTNUZFYEDLEELF-YHAMSUFESA-N
XLogP4.68
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate 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

[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate
CID 10863519
3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
CID 14378891
[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
CID 23252568
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
(5aR,8S,9aR)-4,8-diacetyloxy-5a-hydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid
CID 14378906
[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate
CID 162892806
(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
CID 101313319
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
CID 139114406
[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate
CID 14794456
[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 22801677

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate?
The IUPAC name of [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate (CID 23256860) is [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate is CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O.
What is the InChIKey of [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate?
The InChIKey is DTNUZFYEDLEELF-YHAMSUFESA-N. The full InChI is InChI=1S/C26H32O8/c1-12(2)17-9-18-19(23(34-15(5)29)22(17)33-14(4)28)26(8)11-16(32-13(3)27)10-25(6,7)24(26)21(31)20(18)30/h9,12,16,31H,10-11H2,1-8H3/t16-,26+/m0/s1.
What are the key properties of [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate?
[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate has a molecular weight of 472.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate is sourced from PubChem (CID 23256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).