[(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

C34H59NO3 — CID 88819055

IUPAC[(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
SMILESCC[C@H](CC[C@@H](C)[C@H]1CCC2C3C[C@]4(CN(C)C)O[C@]45C[C@@H](OC(C)=O)CC[C@]5(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C34H59NO3/c1-10-25(22(2)3)12-11-23(4)28-13-14-29-27-20-33(21-35(8)9)34(38-33)19-26(37-24(5)36)15-18-32(34,7)30(27)16-17-31(28,29)6/h22-23,25-30H,10-21H2,1-9H3/t23-,25-,26+,27?,28-,29?,30?,31-,32-,33-,34+/m1/s1
InChIKeyWNEUAXGZIAOPKN-KCASILOYSA-N
MW529.85 g/mol
LogP7.74
Rot. Bonds9

About [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

[(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate (PubChem CID 88819055) has the molecular formula C34H59NO3 and a molecular weight of 529.85 g/mol. Its IUPAC name is [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
PubChem CID88819055
Molecular FormulaC34H59NO3
Molecular Weight529.85 g/mol
Exact Mass529.45
IUPAC Name[(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
SMILESCC[C@H](CC[C@@H](C)[C@H]1CCC2C3C[C@]4(CN(C)C)O[C@]45C[C@@H](OC(C)=O)CC[C@]5(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C34H59NO3/c1-10-25(22(2)3)12-11-23(4)28-13-14-29-27-20-33(21-35(8)9)34(38-33)19-26(37-24(5)36)15-18-32(34,7)30(27)16-17-31(28,29)6/h22-23,25-30H,10-21H2,1-9H3/t23-,25-,26+,27?,28-,29?,30?,31-,32-,33-,34+/m1/s1
InChIKeyWNEUAXGZIAOPKN-KCASILOYSA-N
XLogP7.74
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162869059
[(5S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837654
[(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 176729634
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 141307650
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(3R,3aR,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a-hydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 70675968
[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxyacetate
CID 22967152

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The IUPAC name of [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate (CID 88819055) is [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The canonical SMILES for [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate is CC[C@H](CC[C@@H](C)[C@H]1CCC2C3C[C@]4(CN(C)C)O[C@]45C[C@@H](OC(C)=O)CC[C@]5(C)C3CC[C@@]21C)C(C)C.
What is the InChIKey of [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The InChIKey is WNEUAXGZIAOPKN-KCASILOYSA-N. The full InChI is InChI=1S/C34H59NO3/c1-10-25(22(2)3)12-11-23(4)28-13-14-29-27-20-33(21-35(8)9)34(38-33)19-26(37-24(5)36)15-18-32(34,7)30(27)16-17-31(28,29)6/h22-23,25-30H,10-21H2,1-9H3/t23-,25-,26+,27?,28-,29?,30?,31-,32-,33-,34+/m1/s1.
What are the key properties of [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
[(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate has a molecular weight of 529.85 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate is sourced from PubChem (CID 88819055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).