(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

C36H60N2O6 — CID 163038983

IUPAC(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CC/C=C(\C)CNCC
InChIInChI=1S/C36H60N2O6/c1-6-38-24-28(3)12-7-10-27(2)11-8-13-30(26-44-23-22-40)32-16-18-36(34(32)42)33(14-9-21-39)31(29(4)25-41)15-17-35(36,43)19-20-37-5/h8,11-13,25,32-34,37-40,42-43H,2,6-7,9-10,14-24,26H2,1,3-5H3/b11-8+,28-12+,30-13-,31-29-/t32-,33-,34+,35-,36+/m0/s1
InChIKeyXOCMWVKRQWVEDK-MNQBIFEGSA-N
MW616.88 g/mol
LogP4.17
Rot. Bonds20

About (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (PubChem CID 163038983) has the molecular formula C36H60N2O6 and a molecular weight of 616.88 g/mol. Its IUPAC name is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
PubChem CID163038983
Molecular FormulaC36H60N2O6
Molecular Weight616.88 g/mol
Exact Mass616.45
IUPAC Name(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CC/C=C(\C)CNCC
InChIInChI=1S/C36H60N2O6/c1-6-38-24-28(3)12-7-10-27(2)11-8-13-30(26-44-23-22-40)32-16-18-36(34(32)42)33(14-9-21-39)31(29(4)25-41)15-17-35(36,43)19-20-37-5/h8,11-13,25,32-34,37-40,42-43H,2,6-7,9-10,14-24,26H2,1,3-5H3/b11-8+,28-12+,30-13-,31-29-/t32-,33-,34+,35-,36+/m0/s1
InChIKeyXOCMWVKRQWVEDK-MNQBIFEGSA-N
XLogP4.17
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (CID 163038983) is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal.
What is the SMILES notation for (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The canonical SMILES for (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CC/C=C(\C)CNCC.
What is the InChIKey of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The InChIKey is XOCMWVKRQWVEDK-MNQBIFEGSA-N. The full InChI is InChI=1S/C36H60N2O6/c1-6-38-24-28(3)12-7-10-27(2)11-8-13-30(26-44-23-22-40)32-16-18-36(34(32)42)33(14-9-21-39)31(29(4)25-41)15-17-35(36,43)19-20-37-5/h8,11-13,25,32-34,37-40,42-43H,2,6-7,9-10,14-24,26H2,1,3-5H3/b11-8+,28-12+,30-13-,31-29-/t32-,33-,34+,35-,36+/m0/s1.
What are the key properties of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal has a molecular weight of 616.88 g/mol, XLogP of 4.17, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 163038983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).