methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate

C32H43NO5 — CID 123345577

IUPACmethyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate
SMILESCOC(=O)C12CCC(C)(C)OC3(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC4(C)C3(C)CC1)C2C
InChIInChI=1S/C32H43NO5/c1-19-31(25(36)37-9)14-12-26(2,3)38-32(19)23(34)16-22-28(6)17-20(18-33)24(35)27(4,5)21(28)10-11-29(22,7)30(32,8)13-15-31/h16-17,19,21H,10-15H2,1-9H3
InChIKeyHDSJVIAILOJEAM-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.90
Rot. Bonds1

About methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate

methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate (PubChem CID 123345577) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate
PubChem CID123345577
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Namemethyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate
SMILESCOC(=O)C12CCC(C)(C)OC3(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC4(C)C3(C)CC1)C2C
InChIInChI=1S/C32H43NO5/c1-19-31(25(36)37-9)14-12-26(2,3)38-32(19)23(34)16-22-28(6)17-20(18-33)24(35)27(4,5)21(28)10-11-29(22,7)30(32,8)13-15-31/h16-17,19,21H,10-15H2,1-9H3
InChIKeyHDSJVIAILOJEAM-UHFFFAOYSA-N
XLogP5.90
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
CID 90088002
(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 86302454
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclobutane]-4a-carboxylate
CID 162698737
(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile
CID 73335604
methyl N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]sulfamate
CID 140635641
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-N-(2-methoxyethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 73387594
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 73387780
(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 73335697
N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methanesulfonamide
CID 90000267
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10743719
1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
CID 122509512
11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-methylpropyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
CID 90003930

Frequently Asked Questions

What is the IUPAC name of methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate?
The IUPAC name of methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate (CID 123345577) is methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate.
What is the SMILES notation for methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate?
The canonical SMILES for methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate is COC(=O)C12CCC(C)(C)OC3(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC4(C)C3(C)CC1)C2C.
What is the InChIKey of methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate?
The InChIKey is HDSJVIAILOJEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-19-31(25(36)37-9)14-12-26(2,3)38-32(19)23(34)16-22-28(6)17-20(18-33)24(35)27(4,5)21(28)10-11-29(22,7)30(32,8)13-15-31/h16-17,19,21H,10-15H2,1-9H3.
What are the key properties of methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate?
methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate is sourced from PubChem (CID 123345577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).