ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate

C26H38O4 — CID 121358220

IUPACethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@H]1O[C@@H]31
InChIInChI=1S/C26H38O4/c1-5-29-21(28)9-6-15(2)17-7-8-18-22-19(11-13-25(17,18)3)26(4)12-10-16(27)14-20(26)23-24(22)30-23/h14-15,17-19,22-24H,5-13H2,1-4H3/t15-,17-,18?,19?,22?,23-,24+,25-,26-/m1/s1
InChIKeyQQDJQGSAPWYYOA-RUGHZKRWSA-N
MW414.59 g/mol
LogP5.10
Rot. Bonds5

About ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate

ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate (PubChem CID 121358220) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
PubChem CID121358220
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Nameethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@H]1O[C@@H]31
InChIInChI=1S/C26H38O4/c1-5-29-21(28)9-6-15(2)17-7-8-18-22-19(11-13-25(17,18)3)26(4)12-10-16(27)14-20(26)23-24(22)30-23/h14-15,17-19,22-24H,5-13H2,1-4H3/t15-,17-,18?,19?,22?,23-,24+,25-,26-/m1/s1
InChIKeyQQDJQGSAPWYYOA-RUGHZKRWSA-N
XLogP5.10
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate with MolForge

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Related Compounds

(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 147067643
2-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl acetate
CID 175147387
(1S,2R,4S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 87182145
(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 42631681
5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile
CID 175155306
(1S,10R,11S,14R,15R,18S)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one;(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 158458869
methyl 4-(7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 14077681
ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 145403417
(4R)-4-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121326851
[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 139498105
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate (CID 121358220) is ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate is CCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@H]1O[C@@H]31.
What is the InChIKey of ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate?
The InChIKey is QQDJQGSAPWYYOA-RUGHZKRWSA-N. The full InChI is InChI=1S/C26H38O4/c1-5-29-21(28)9-6-15(2)17-7-8-18-22-19(11-13-25(17,18)3)26(4)12-10-16(27)14-20(26)23-24(22)30-23/h14-15,17-19,22-24H,5-13H2,1-4H3/t15-,17-,18?,19?,22?,23-,24+,25-,26-/m1/s1.
What are the key properties of ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate?
ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate has a molecular weight of 414.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate is sourced from PubChem (CID 121358220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).