[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate

C26H37NO4 — CID 99565498

IUPAC[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
SMILESCC(=O)O/N=C(/C)[C@@]12C[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H37NO4/c1-15(27-31-17(3)29)26-14-19(26)13-23-21-7-6-18-12-20(30-16(2)28)8-10-24(18,4)22(21)9-11-25(23,26)5/h6,19-23H,7-14H2,1-5H3/b27-15-/t19-,20+,21-,22+,23+,24+,25+,26+/m1/s1
InChIKeyGGQIDQJAIYDGEX-HCSYJKHUSA-N
MW427.59 g/mol
LogP5.44
Rot. Bonds3

About [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate

[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate (PubChem CID 99565498) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
PubChem CID99565498
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
SMILESCC(=O)O/N=C(/C)[C@@]12C[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H37NO4/c1-15(27-31-17(3)29)26-14-19(26)13-23-21-7-6-18-12-20(30-16(2)28)8-10-24(18,4)22(21)9-11-25(23,26)5/h6,19-23H,7-14H2,1-5H3/b27-15-/t19-,20+,21-,22+,23+,24+,25+,26+/m1/s1
InChIKeyGGQIDQJAIYDGEX-HCSYJKHUSA-N
XLogP5.44
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4S,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 124902458
[(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 11893702
[(2R,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 7091673
[(3S,8S,9R,10R,13S,14S)-17-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11898469
[(3R,8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898607
[(3S,8S,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11874060
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
(8-acetyl-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl) acetate
CID 4127501
ethyl (1S,2R,4S,8R,9S,12S,13R,16S)-16-acetyloxy-8-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-diene-5-carboxylate
CID 11945357
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
(1R,2S,4S,6S,7S,10S,11R,14S)-6-ethanehydrazonoyl-7,11-dimethylpentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
CID 11078403

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate?
The IUPAC name of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate (CID 99565498) is [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate.
What is the SMILES notation for [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate?
The canonical SMILES for [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate is CC(=O)O/N=C(/C)[C@@]12C[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate?
The InChIKey is GGQIDQJAIYDGEX-HCSYJKHUSA-N. The full InChI is InChI=1S/C26H37NO4/c1-15(27-31-17(3)29)26-14-19(26)13-23-21-7-6-18-12-20(30-16(2)28)8-10-24(18,4)22(21)9-11-25(23,26)5/h6,19-23H,7-14H2,1-5H3/b27-15-/t19-,20+,21-,22+,23+,24+,25+,26+/m1/s1.
What are the key properties of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate?
[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate has a molecular weight of 427.59 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate is sourced from PubChem (CID 99565498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).