[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate

C44H69NO4 — CID 139572637

IUPAC[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate
SMILESC=C(CC)[C@@H]1Oc2c(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)ccc3c2[C@@]12CCN(CC1CC1)C(C3)[C@@]2(C)O
InChIInChI=1S/C44H69NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(46)48-37-29-28-36-32-38-43(4,47)44(30-31-45(38)33-35-26-27-35)40(36)41(37)49-42(44)34(3)6-2/h13-14,28-29,35,38,42,47H,3,5-12,15-27,30-33H2,1-2,4H3/b14-13-/t38?,42-,43+,44-/m0/s1
InChIKeyAUWRSFSTYALQMO-VTFPDIMZSA-N
MW676.04 g/mol
LogP10.95
Rot. Bonds24

About [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate

[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate (PubChem CID 139572637) has the molecular formula C44H69NO4 and a molecular weight of 676.04 g/mol. Its IUPAC name is [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate
PubChem CID139572637
Molecular FormulaC44H69NO4
Molecular Weight676.04 g/mol
Exact Mass675.52
IUPAC Name[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate
SMILESC=C(CC)[C@@H]1Oc2c(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)ccc3c2[C@@]12CCN(CC1CC1)C(C3)[C@@]2(C)O
InChIInChI=1S/C44H69NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(46)48-37-29-28-36-32-38-43(4,47)44(30-31-45(38)33-35-26-27-35)40(36)41(37)49-42(44)34(3)6-2/h13-14,28-29,35,38,42,47H,3,5-12,15-27,30-33H2,1-2,4H3/b14-13-/t38?,42-,43+,44-/m0/s1
InChIKeyAUWRSFSTYALQMO-VTFPDIMZSA-N
XLogP10.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.04
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate with MolForge

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Related Compounds

[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (E)-octadec-9-enoate
CID 139572719
[2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate
CID 143881331
[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] icosanoate
CID 139572614
[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate
CID 139557201
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] docosanoate
CID 139570328
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] docosanoate
CID 150601838
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] hexadecanoate
CID 139557697
[(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate
CID 124837701
6-O-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1S,2S,6S,14R)-15-(cyclopropylmethyl)-2-hydroxy-5-methylidene-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-9-yl] hexanedioate
CID 166018889
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate
CID 122670990
(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]octadec-9-enamide
CID 14845817
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate
CID 139557142

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate?
The IUPAC name of [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate (CID 139572637) is [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate.
What is the SMILES notation for [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate?
The canonical SMILES for [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate is C=C(CC)[C@@H]1Oc2c(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)ccc3c2[C@@]12CCN(CC1CC1)C(C3)[C@@]2(C)O.
What is the InChIKey of [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate?
The InChIKey is AUWRSFSTYALQMO-VTFPDIMZSA-N. The full InChI is InChI=1S/C44H69NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(46)48-37-29-28-36-32-38-43(4,47)44(30-31-45(38)33-35-26-27-35)40(36)41(37)49-42(44)34(3)6-2/h13-14,28-29,35,38,42,47H,3,5-12,15-27,30-33H2,1-2,4H3/b14-13-/t38?,42-,43+,44-/m0/s1.
What are the key properties of [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate?
[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate has a molecular weight of 676.04 g/mol, XLogP of 10.95, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 139572637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).