methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate

C27H36O7 — CID 139591134

IUPACmethyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C(=O)C(C)=O)C(C)=C(C)C=C2[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H36O7/c1-15-13-20-25(7,27(16(15)2,23(32)33-8)22(31)17(3)29)11-9-19-24(5,6)21(34-18(4)30)10-12-26(19,20)14-28/h13-14,19,21H,9-12H2,1-8H3/t19-,21+,25+,26+,27+/m1/s1
InChIKeyNTILUGQMUZBHBH-GZDNXMLJSA-N
MW472.58 g/mol
LogP3.93
Rot. Bonds5

About methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate

methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate (PubChem CID 139591134) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate
PubChem CID139591134
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Namemethyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C(=O)C(C)=O)C(C)=C(C)C=C2[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H36O7/c1-15-13-20-25(7,27(16(15)2,23(32)33-8)22(31)17(3)29)11-9-19-24(5,6)21(34-18(4)30)10-12-26(19,20)14-28/h13-14,19,21H,9-12H2,1-8H3/t19-,21+,25+,26+,27+/m1/s1
InChIKeyNTILUGQMUZBHBH-GZDNXMLJSA-N
XLogP3.93
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate (CID 139591134) is methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C(=O)C(C)=O)C(C)=C(C)C=C2[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]21C.
What is the InChIKey of methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate?
The InChIKey is NTILUGQMUZBHBH-GZDNXMLJSA-N. The full InChI is InChI=1S/C27H36O7/c1-15-13-20-25(7,27(16(15)2,23(32)33-8)22(31)17(3)29)11-9-19-24(5,6)21(34-18(4)30)10-12-26(19,20)14-28/h13-14,19,21H,9-12H2,1-8H3/t19-,21+,25+,26+,27+/m1/s1.
What are the key properties of methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 139591134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).