methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate

C27H40O9 — CID 163162934

IUPACmethyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate
SMILESC=C1CC2C3(C)CCC(=O)C(C)(C)C3C(O)C(O)C2(C)C(C(=O)OC)C1(C)C(=O)C(C)(O)C(=O)OC
InChIInChI=1S/C27H40O9/c1-13-12-14-24(4)11-10-15(28)23(2,3)17(24)16(29)19(30)26(14,6)18(20(31)35-8)25(13,5)21(32)27(7,34)22(33)36-9/h14,16-19,29-30,34H,1,10-12H2,2-9H3
InChIKeyRQDRZUCSMAVYPX-UHFFFAOYSA-N
MW508.61 g/mol
LogP1.60
Rot. Bonds4

About methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate

methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate (PubChem CID 163162934) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate
PubChem CID163162934
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Namemethyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate
SMILESC=C1CC2C3(C)CCC(=O)C(C)(C)C3C(O)C(O)C2(C)C(C(=O)OC)C1(C)C(=O)C(C)(O)C(=O)OC
InChIInChI=1S/C27H40O9/c1-13-12-14-24(4)11-10-15(28)23(2,3)17(24)16(29)19(30)26(14,6)18(20(31)35-8)25(13,5)21(32)27(7,34)22(33)36-9/h14,16-19,29-30,34H,1,10-12H2,2-9H3
InChIKeyRQDRZUCSMAVYPX-UHFFFAOYSA-N
XLogP1.60
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate (CID 163162934) is methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate is C=C1CC2C3(C)CCC(=O)C(C)(C)C3C(O)C(O)C2(C)C(C(=O)OC)C1(C)C(=O)C(C)(O)C(=O)OC.
What is the InChIKey of methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate?
The InChIKey is RQDRZUCSMAVYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O9/c1-13-12-14-24(4)11-10-15(28)23(2,3)17(24)16(29)19(30)26(14,6)18(20(31)35-8)25(13,5)21(32)27(7,34)22(33)36-9/h14,16-19,29-30,34H,1,10-12H2,2-9H3.
What are the key properties of methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate?
methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate has a molecular weight of 508.61 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 163162934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).