[(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate

C25H25NO6 — CID 10410712

IUPAC[(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N)c2c(ccc3c2c(C)cc2ccccc23)[C@H]1OC(C)=O
InChIInChI=1S/C25H25NO6/c1-12-11-16-7-5-6-8-17(16)18-9-10-19-21(20(12)18)22(26)24(31-14(3)28)25(32-15(4)29)23(19)30-13(2)27/h5-11,22-25H,26H2,1-4H3/t22-,23+,24+,25-/m0/s1
InChIKeyGBKDLFSROZNOTO-LIONHTAISA-N
MW435.48 g/mol
LogP3.78
Rot. Bonds3

About [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate

[(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate (PubChem CID 10410712) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate
PubChem CID10410712
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name[(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N)c2c(ccc3c2c(C)cc2ccccc23)[C@H]1OC(C)=O
InChIInChI=1S/C25H25NO6/c1-12-11-16-7-5-6-8-17(16)18-9-10-19-21(20(12)18)22(26)24(31-14(3)28)25(32-15(4)29)23(19)30-13(2)27/h5-11,22-25H,26H2,1-4H3/t22-,23+,24+,25-/m0/s1
InChIKeyGBKDLFSROZNOTO-LIONHTAISA-N
XLogP3.78
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate (CID 10410712) is [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N)c2c(ccc3c2c(C)cc2ccccc23)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?
The InChIKey is GBKDLFSROZNOTO-LIONHTAISA-N. The full InChI is InChI=1S/C25H25NO6/c1-12-11-16-7-5-6-8-17(16)18-9-10-19-21(20(12)18)22(26)24(31-14(3)28)25(32-15(4)29)23(19)30-13(2)27/h5-11,22-25H,26H2,1-4H3/t22-,23+,24+,25-/m0/s1.
What are the key properties of [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?
[(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate has a molecular weight of 435.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-1,2-diacetyloxy-4-amino-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate is sourced from PubChem (CID 10410712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).