(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal

C46H68N2O6 — CID 162863538

IUPAC(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@H]1C/C=C(/C)[C@@H](O)N[C@@H](C2CCCC2)Cc2cccc(c2)C1
InChIInChI=1S/C46H68N2O6/c1-31(37-18-17-32(2)44(53)48-42(36-13-5-6-14-36)28-35-12-8-11-34(26-35)27-37)10-7-15-38(30-51)40-20-22-46(43(40)52)41(16-9-25-49)39(33(3)29-50)19-21-45(46,54)23-24-47-4/h7-8,10-12,15,17,26,29,36-37,40-44,47-49,51-54H,1,5-6,9,13-14,16,18-25,27-28,30H2,2-4H3/b10-7+,32-17-,38-15-,39-33-/t37-,40-,41-,42+,43+,44+,45-,46+/m0/s1
InChIKeyJFIBJRBNUSOFDC-YFNXSGGZSA-N
MW745.06 g/mol
LogP6.03
Rot. Bonds13

About (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (PubChem CID 162863538) has the molecular formula C46H68N2O6 and a molecular weight of 745.06 g/mol. Its IUPAC name is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
PubChem CID162863538
Molecular FormulaC46H68N2O6
Molecular Weight745.06 g/mol
Exact Mass744.51
IUPAC Name(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@H]1C/C=C(/C)[C@@H](O)N[C@@H](C2CCCC2)Cc2cccc(c2)C1
InChIInChI=1S/C46H68N2O6/c1-31(37-18-17-32(2)44(53)48-42(36-13-5-6-14-36)28-35-12-8-11-34(26-35)27-37)10-7-15-38(30-51)40-20-22-46(43(40)52)41(16-9-25-49)39(33(3)29-50)19-21-45(46,54)23-24-47-4/h7-8,10-12,15,17,26,29,36-37,40-44,47-49,51-54H,1,5-6,9,13-14,16,18-25,27-28,30H2,2-4H3/b10-7+,32-17-,38-15-,39-33-/t37-,40-,41-,42+,43+,44+,45-,46+/m0/s1
InChIKeyJFIBJRBNUSOFDC-YFNXSGGZSA-N
XLogP6.03
TPSA142.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.06
LogP ≤ 56.03
H-Bond Donors ≤ 57
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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal (CID 162863538) is (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@H]1C/C=C(/C)[C@@H](O)N[C@@H](C2CCCC2)Cc2cccc(c2)C1.
What is the InChIKey of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal?
The InChIKey is JFIBJRBNUSOFDC-YFNXSGGZSA-N. The full InChI is InChI=1S/C46H68N2O6/c1-31(37-18-17-32(2)44(53)48-42(36-13-5-6-14-36)28-35-12-8-11-34(26-35)27-37)10-7-15-38(30-51)40-20-22-46(43(40)52)41(16-9-25-49)39(33(3)29-50)19-21-45(46,54)23-24-47-4/h7-8,10-12,15,17,26,29,36-37,40-44,47-49,51-54H,1,5-6,9,13-14,16,18-25,27-28,30H2,2-4H3/b10-7+,32-17-,38-15-,39-33-/t37-,40-,41-,42+,43+,44+,45-,46+/m0/s1.
What are the key properties of (2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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 745.06 g/mol, XLogP of 6.03, 13 rotatable bonds, 7 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)-6-[(3R,5R,6E,9S)-3-cyclopentyl-5-hydroxy-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]-1-hydroxyhepta-2,4,6-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 162863538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).