formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one

C29H40O4 — CID 144934959

IUPACformic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
SMILESCOC1=C(C)C2=CC=C3C(C)(CCC4C5CC(C)CCC5(C)CCC34C)C2=CC1=O.O=CO
InChIInChI=1S/C28H38O2.CH2O2/c1-17-9-11-26(3)13-14-28(5)20(22(26)15-17)10-12-27(4)21-16-23(29)25(30-6)18(2)19(21)7-8-24(27)28;2-1-3/h7-8,16-17,20,22H,9-15H2,1-6H3;1H,(H,2,3)
InChIKeyYFRVMDOZJVBQEF-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.64
Rot. Bonds1

About formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one

formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one (PubChem CID 144934959) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one.

Molecular Properties

Compound Nameformic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
PubChem CID144934959
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Nameformic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
SMILESCOC1=C(C)C2=CC=C3C(C)(CCC4C5CC(C)CCC5(C)CCC34C)C2=CC1=O.O=CO
InChIInChI=1S/C28H38O2.CH2O2/c1-17-9-11-26(3)13-14-28(5)20(22(26)15-17)10-12-27(4)21-16-23(29)25(30-6)18(2)19(21)7-8-24(27)28;2-1-3/h7-8,16-17,20,22H,9-15H2,1-6H3;1H,(H,2,3)
InChIKeyYFRVMDOZJVBQEF-UHFFFAOYSA-N
XLogP6.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 144934972
3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
CID 145301037
4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 138623383
(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one
CID 145301000
N-(10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-3,4,5,6,13,14,14a,14b-octahydro-1H-picen-2-yl)-2-methylpropanamide
CID 145301040
4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydro-5H-picene-2,3-diol;formic acid
CID 145435939
(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916
(6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;carbon dioxide
CID 158251012
12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol
CID 145300969
(1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
CID 145301038
3-hydroxy-4,6b,8a,11,14-pentamethyl-6a,7,8,9,10,11,12,12a-octahydropicene-2,13-dione;methyl formate
CID 145435922
(6aS,6bS,8aS,11R,12aR,14aR)-11-(1-aminoethenyl)-4,6a,6b,8a,11,14a-hexamethyl-3-(3-methylbut-2-enoxy)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 129067607

Frequently Asked Questions

What is the IUPAC name of formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The IUPAC name of formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one (CID 144934959) is formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one.
What is the SMILES notation for formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The canonical SMILES for formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one is COC1=C(C)C2=CC=C3C(C)(CCC4C5CC(C)CCC5(C)CCC34C)C2=CC1=O.O=CO.
What is the InChIKey of formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The InChIKey is YFRVMDOZJVBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2.CH2O2/c1-17-9-11-26(3)13-14-28(5)20(22(26)15-17)10-12-27(4)21-16-23(29)25(30-6)18(2)19(21)7-8-24(27)28;2-1-3/h7-8,16-17,20,22H,9-15H2,1-6H3;1H,(H,2,3).
What are the key properties of formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one has a molecular weight of 452.64 g/mol, XLogP of 6.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one is sourced from PubChem (CID 144934959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).