[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate

C26H34O7 — CID 102052780

IUPAC[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H34O7/c1-14(2)18-11-19-20(12-21(18)32-16(4)28)26(7)10-8-9-25(6,13-31-15(3)27)24(26)23(22(19)30)33-17(5)29/h11-12,14,23-24H,8-10,13H2,1-7H3/t23-,24-,25-,26+/m0/s1
InChIKeyPABGUBVWSQUPKP-ASDGIDEWSA-N
MW458.55 g/mol
LogP4.49
Rot. Bonds5

About [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate

[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 102052780) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID102052780
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H34O7/c1-14(2)18-11-19-20(12-21(18)32-16(4)28)26(7)10-8-9-25(6,13-31-15(3)27)24(26)23(22(19)30)33-17(5)29/h11-12,14,23-24H,8-10,13H2,1-7H3/t23-,24-,25-,26+/m0/s1
InChIKeyPABGUBVWSQUPKP-ASDGIDEWSA-N
XLogP4.49
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (CID 102052780) is [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is PABGUBVWSQUPKP-ASDGIDEWSA-N. The full InChI is InChI=1S/C26H34O7/c1-14(2)18-11-19-20(12-21(18)32-16(4)28)26(7)10-8-9-25(6,13-31-15(3)27)24(26)23(22(19)30)33-17(5)29/h11-12,14,23-24H,8-10,13H2,1-7H3/t23-,24-,25-,26+/m0/s1.
What are the key properties of [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 458.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 102052780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).