[(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C37H44O7 — CID 137451287

About [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

[(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 137451287) has the molecular formula C37H44O7 and a molecular weight of 600.75 g/mol. Its IUPAC name is [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• PubChem CID: 137451287
• Molecular Formula: C37H44O7
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.31
• IUPAC Name: [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• SMILES: CC(=O)Oc1ccc2c(c1)CCC1C(C)(C(=O)OC(=O)C3(C)CCC4c5cc(OC(C)=O)ccc5CC[C@H]4C3)CCC[C@]21C
• InChI: InChI=1S/C37H44O7/c1-22(38)42-27-12-13-31-25(19-27)10-14-32-36(31,4)16-6-17-37(32,5)34(41)44-33(40)35(3)18-15-29-26(21-35)8-7-24-9-11-28(20-30(24)29)43-23(2)39/h9,11-13,19-20,26,29,32H,6-8,10,14-18,21H2,1-5H3/t26-,29?,32?,35?,36+,37?/m0/s1
• InChIKey: POVAHHFCLWZISW-LHWFCQEPSA-N
• XLogP: 7.15
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The IUPAC name of [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 137451287) is [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

What is the SMILES notation for [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The canonical SMILES for [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CC(=O)Oc1ccc2c(c1)CCC1C(C)(C(=O)OC(=O)C3(C)CCC4c5cc(OC(C)=O)ccc5CC[C@H]4C3)CCC[C@]21C.

What is the InChIKey of [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The InChIKey is POVAHHFCLWZISW-LHWFCQEPSA-N. The full InChI is InChI=1S/C37H44O7/c1-22(38)42-27-12-13-31-25(19-27)10-14-32-36(31,4)16-6-17-37(32,5)34(41)44-33(40)35(3)18-15-29-26(21-35)8-7-24-9-11-28(20-30(24)29)43-23(2)39/h9,11-13,19-20,26,29,32H,6-8,10,14-18,21H2,1-5H3/t26-,29?,32?,35?,36+,37?/m0/s1.

What are the key properties of [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

[(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 600.75 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 137451287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).