[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate

C30H46N2O8 — CID 170739816

IUPAC[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate
SMILESCCC1=CC(=O)C=CC1(C)C1CC2CCC(C(=O)COC(=O)C(C)C(C)ONC(=O)C(N)C(C)C)C2(O)CC1O
InChIInChI=1S/C30H46N2O8/c1-7-19-12-21(33)10-11-29(19,6)23-13-20-8-9-22(30(20,38)14-24(23)34)25(35)15-39-28(37)17(4)18(5)40-32-27(36)26(31)16(2)3/h10-12,16-18,20,22-24,26,34,38H,7-9,13-15,31H2,1-6H3,(H,32,36)
InChIKeyAWCJYMOWLSNHFA-UHFFFAOYSA-N
MW562.70 g/mol
LogP2.16
Rot. Bonds11

About [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate

[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate (PubChem CID 170739816) has the molecular formula C30H46N2O8 and a molecular weight of 562.70 g/mol. Its IUPAC name is [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate.

Molecular Properties

Compound Name[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate
PubChem CID170739816
Molecular FormulaC30H46N2O8
Molecular Weight562.70 g/mol
Exact Mass562.33
IUPAC Name[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate
SMILESCCC1=CC(=O)C=CC1(C)C1CC2CCC(C(=O)COC(=O)C(C)C(C)ONC(=O)C(N)C(C)C)C2(O)CC1O
InChIInChI=1S/C30H46N2O8/c1-7-19-12-21(33)10-11-29(19,6)23-13-20-8-9-22(30(20,38)14-24(23)34)25(35)15-39-28(37)17(4)18(5)40-32-27(36)26(31)16(2)3/h10-12,16-18,20,22-24,26,34,38H,7-9,13-15,31H2,1-6H3,(H,32,36)
InChIKeyAWCJYMOWLSNHFA-UHFFFAOYSA-N
XLogP2.16
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate with MolForge

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Related Compounds

[2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate
CID 170739857
4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one
CID 154694764
4-[2-(11,13-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid
CID 129292856
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate
CID 56605655
4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one
CID 143619632
[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
CID 139308516
[2-(10,13-dimethyl-3-oxo-11-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2,4,4-tetramethylpentanoate
CID 154694718
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate
CID 145477354
[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
11,17-dihydroxy-10,13-dimethyl-17-[2-(1-sulfanylethoxy)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123889389
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(2-oxoethoxy)acetate
CID 144698507

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate?
The IUPAC name of [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate (CID 170739816) is [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate.
What is the SMILES notation for [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate?
The canonical SMILES for [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate is CCC1=CC(=O)C=CC1(C)C1CC2CCC(C(=O)COC(=O)C(C)C(C)ONC(=O)C(N)C(C)C)C2(O)CC1O.
What is the InChIKey of [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate?
The InChIKey is AWCJYMOWLSNHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O8/c1-7-19-12-21(33)10-11-29(19,6)23-13-20-8-9-22(30(20,38)14-24(23)34)25(35)15-39-28(37)17(4)18(5)40-32-27(36)26(31)16(2)3/h10-12,16-18,20,22-24,26,34,38H,7-9,13-15,31H2,1-6H3,(H,32,36).
What are the key properties of [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate?
[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate has a molecular weight of 562.70 g/mol, XLogP of 2.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate is sourced from PubChem (CID 170739816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).