[(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate

C24H32O5 — CID 10386276

IUPAC[(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC(=O)[C@]21C
InChIInChI=1S/C24H32O5/c1-13(2)22-16-8-11-19-23(5,6)21(29-15(4)26)12-20(27)24(19,7)17(16)9-10-18(22)28-14(3)25/h9-10,13,19,21H,8,11-12H2,1-7H3/t19-,21-,24+/m0/s1
InChIKeyBWNLUCGRXFXRAO-ZCVJKFOLSA-N
MW400.52 g/mol
LogP4.49
Rot. Bonds3

About [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate

[(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate (PubChem CID 10386276) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate
PubChem CID10386276
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC(=O)[C@]21C
InChIInChI=1S/C24H32O5/c1-13(2)22-16-8-11-19-23(5,6)21(29-15(4)26)12-20(27)24(19,7)17(16)9-10-18(22)28-14(3)25/h9-10,13,19,21H,8,11-12H2,1-7H3/t19-,21-,24+/m0/s1
InChIKeyBWNLUCGRXFXRAO-ZCVJKFOLSA-N
XLogP4.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-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

[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate
CID 22295951
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 10892811
[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
CID 162908373
[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124937188
[2-ethyl-2-(5-hydroxy-3-oxohexyl)-3-oxocyclopentyl] acetate
CID 14411692
(4aR)-7-methoxy-4a-methyl-8-propan-2-yl-9,10-dihydrophenanthren-2-one
CID 134952232
[(3S,6R,8S,11R,12S,15R,16R,19S,21R)-19-acetyloxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-diacetyloxyphenyl)propanoate
CID 162986720
[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 127038495
(3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 3403469
[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654525
2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 57399360
(2-acetyl-12-acetyloxy-7,10-dimethoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-5-yl) acetate
CID 20563346

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate?
The IUPAC name of [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate (CID 10386276) is [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate is CC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC(=O)[C@]21C.
What is the InChIKey of [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate?
The InChIKey is BWNLUCGRXFXRAO-ZCVJKFOLSA-N. The full InChI is InChI=1S/C24H32O5/c1-13(2)22-16-8-11-19-23(5,6)21(29-15(4)26)12-20(27)24(19,7)17(16)9-10-18(22)28-14(3)25/h9-10,13,19,21H,8,11-12H2,1-7H3/t19-,21-,24+/m0/s1.
What are the key properties of [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate?
[(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate has a molecular weight of 400.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate is sourced from PubChem (CID 10386276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).