(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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

C39H66N2O6 — CID 163099780

IUPAC(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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(/COCC)[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)CN[C@H](C)CCOC
InChIInChI=1S/C39H66N2O6/c1-8-47-28-33(15-10-13-29(2)12-9-14-30(3)26-41-32(5)19-25-46-7)35-18-21-39(37(35)44)36(16-11-24-42)34(31(4)27-43)17-20-38(39,45)22-23-40-6/h10,13-15,27,32,35-37,40-42,44-45H,2,8-9,11-12,16-26,28H2,1,3-7H3/b13-10+,30-14+,33-15-,34-31-/t32-,35+,36+,37-,38+,39-/m1/s1
InChIKeyKMSAOIKHLIDXRK-WVMLHJEJSA-N
MW658.97 g/mol
LogP5.60
Rot. Bonds22

About (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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 163099780) has the molecular formula C39H66N2O6 and a molecular weight of 658.97 g/mol. Its IUPAC name is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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 CID163099780
Molecular FormulaC39H66N2O6
Molecular Weight658.97 g/mol
Exact Mass658.49
IUPAC Name(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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(/COCC)[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)CN[C@H](C)CCOC
InChIInChI=1S/C39H66N2O6/c1-8-47-28-33(15-10-13-29(2)12-9-14-30(3)26-41-32(5)19-25-46-7)35-18-21-39(37(35)44)36(16-11-24-42)34(31(4)27-43)17-20-38(39,45)22-23-40-6/h10,13-15,27,32,35-37,40-42,44-45H,2,8-9,11-12,16-26,28H2,1,3-7H3/b13-10+,30-14+,33-15-,34-31-/t32-,35+,36+,37-,38+,39-/m1/s1
InChIKeyKMSAOIKHLIDXRK-WVMLHJEJSA-N
XLogP5.60
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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 163099780) is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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(/COCC)[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)CN[C@H](C)CCOC.
What is the InChIKey of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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 KMSAOIKHLIDXRK-WVMLHJEJSA-N. The full InChI is InChI=1S/C39H66N2O6/c1-8-47-28-33(15-10-13-29(2)12-9-14-30(3)26-41-32(5)19-25-46-7)35-18-21-39(37(35)44)36(16-11-24-42)34(31(4)27-43)17-20-38(39,45)22-23-40-6/h10,13-15,27,32,35-37,40-42,44-45H,2,8-9,11-12,16-26,28H2,1,3-7H3/b13-10+,30-14+,33-15-,34-31-/t32-,35+,36+,37-,38+,39-/m1/s1.
What are the key properties of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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 658.97 g/mol, XLogP of 5.60, 22 rotatable bonds, 5 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)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-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 163099780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).