(2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal

C36H58N2O5 — CID 162826937

IUPAC(2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal
SMILESC=C(/C=C/C=C(/CO)[C@]12CC[C@]3(CCCO)/C(=C(/C)C=O)CC[C@](O)(CCNC)[C@@]3(CC1)[C@@H]2O)CC/C=C(\C)CNCC
InChIInChI=1S/C36H58N2O5/c1-6-38-24-28(3)12-7-10-27(2)11-8-13-30(26-41)33-17-19-34(15-9-23-39)31(29(4)25-40)14-16-35(43,21-22-37-5)36(34,20-18-33)32(33)42/h8,11-13,25,32,37-39,41-43H,2,6-7,9-10,14-24,26H2,1,3-5H3/b11-8+,28-12+,30-13-,31-29-/t32-,33+,34-,35+,36+/m1/s1
InChIKeyXSKPGEISLREDPD-KCBBSUDJSA-N
MW598.87 g/mol
LogP4.68
Rot. Bonds17

About (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal

(2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal (PubChem CID 162826937) has the molecular formula C36H58N2O5 and a molecular weight of 598.87 g/mol. Its IUPAC name is (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal
PubChem CID162826937
Molecular FormulaC36H58N2O5
Molecular Weight598.87 g/mol
Exact Mass598.43
IUPAC Name(2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal
SMILESC=C(/C=C/C=C(/CO)[C@]12CC[C@]3(CCCO)/C(=C(/C)C=O)CC[C@](O)(CCNC)[C@@]3(CC1)[C@@H]2O)CC/C=C(\C)CNCC
InChIInChI=1S/C36H58N2O5/c1-6-38-24-28(3)12-7-10-27(2)11-8-13-30(26-41)33-17-19-34(15-9-23-39)31(29(4)25-40)14-16-35(43,21-22-37-5)36(34,20-18-33)32(33)42/h8,11-13,25,32,37-39,41-43H,2,6-7,9-10,14-24,26H2,1,3-5H3/b11-8+,28-12+,30-13-,31-29-/t32-,33+,34-,35+,36+/m1/s1
InChIKeyXSKPGEISLREDPD-KCBBSUDJSA-N
XLogP4.68
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal?
The IUPAC name of (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal (CID 162826937) is (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal.
What is the SMILES notation for (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal?
The canonical SMILES for (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal is C=C(/C=C/C=C(/CO)[C@]12CC[C@]3(CCCO)/C(=C(/C)C=O)CC[C@](O)(CCNC)[C@@]3(CC1)[C@@H]2O)CC/C=C(\C)CNCC.
What is the InChIKey of (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal?
The InChIKey is XSKPGEISLREDPD-KCBBSUDJSA-N. The full InChI is InChI=1S/C36H58N2O5/c1-6-38-24-28(3)12-7-10-27(2)11-8-13-30(26-41)33-17-19-34(15-9-23-39)31(29(4)25-40)14-16-35(43,21-22-37-5)36(34,20-18-33)32(33)42/h8,11-13,25,32,37-39,41-43H,2,6-7,9-10,14-24,26H2,1,3-5H3/b11-8+,28-12+,30-13-,31-29-/t32-,33+,34-,35+,36+/m1/s1.
What are the key properties of (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal?
(2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal has a molecular weight of 598.87 g/mol, XLogP of 4.68, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1R,2S,6S,9S,12R)-9-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2,12-dihydroxy-6-(3-hydroxypropyl)-2-[2-(methylamino)ethyl]-5-tricyclo[7.2.1.01,6]dodecanylidene]propanal is sourced from PubChem (CID 162826937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).