(2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

C39H64N2O6 — CID 162825886

IUPAC(2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
SMILESC=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(O)CCNC)CC/C=C(\C)CN[C@H](C)CCOC
InChIInChI=1S/C39H64N2O6/c1-28(10-6-12-29(2)25-41-30(3)18-23-47-5)11-7-14-32(26-43)34-17-19-39(37(34)45)35(16-9-22-42)36-31(13-8-15-33(36)27-44)24-38(39,46)20-21-40-4/h7,11-12,14,27,30-31,34-35,37,40-43,45-46H,1,6,8-10,13,15-26H2,2-5H3/b11-7+,29-12+,32-14-/t30-,31-,34+,35+,37-,38-,39-/m1/s1
InChIKeyLCJRIEFNLOXWQC-LQYBCVAESA-N
MW656.95 g/mol
LogP4.94
Rot. Bonds20

About (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

(2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (PubChem CID 162825886) has the molecular formula C39H64N2O6 and a molecular weight of 656.95 g/mol. Its IUPAC name is (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.

Molecular Properties

Compound Name(2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
PubChem CID162825886
Molecular FormulaC39H64N2O6
Molecular Weight656.95 g/mol
Exact Mass656.48
IUPAC Name(2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
SMILESC=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(O)CCNC)CC/C=C(\C)CN[C@H](C)CCOC
InChIInChI=1S/C39H64N2O6/c1-28(10-6-12-29(2)25-41-30(3)18-23-47-5)11-7-14-32(26-43)34-17-19-39(37(34)45)35(16-9-22-42)36-31(13-8-15-33(36)27-44)24-38(39,46)20-21-40-4/h7,11-12,14,27,30-31,34-35,37,40-43,45-46H,1,6,8-10,13,15-26H2,2-5H3/b11-7+,29-12+,32-14-/t30-,31-,34+,35+,37-,38-,39-/m1/s1
InChIKeyLCJRIEFNLOXWQC-LQYBCVAESA-N
XLogP4.94
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde with MolForge

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Related Compounds

2-[3'-[16-(Ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162824304
2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(6R,7E,9E,14E)-16-(ethylamino)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162824305
2,12'-Dihydroxy-8'-(2-hydroxyethyl)-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde
CID 162824322
(1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde
CID 162824323
2-[3'-[6-[1-[4-(Ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162825863
2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E)-6-[1-[(E)-4-(ethylamino)-3-methylbut-2-enyl]cyclopentyl]-1-hydroxyhepta-2,4,6-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162825864
2',6-Dihydroxy-3'-[1-hydroxy-11-(4-methoxybutan-2-ylamino)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
CID 162825885
2-[3'-[11-(Ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162826304
2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162826305
2-[3'-[11-(Ethylamino)-1-(hydroxymethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162826336
2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4E,9E)-11-(ethylamino)-1-(hydroxymethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162826337
2-[(1R,2'R,3'S,4R,5S,6R,7S)-3'-[(2E,4Z,9E)-11-(ethylamino)-1-(hydroxymethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2',7-dihydroxy-4-(2-hydroxyethyl)-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
CID 162826338

Frequently Asked Questions

What is the IUPAC name of (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The IUPAC name of (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (CID 162825886) is (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.
What is the SMILES notation for (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The canonical SMILES for (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is C=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(O)CCNC)CC/C=C(\C)CN[C@H](C)CCOC.
What is the InChIKey of (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The InChIKey is LCJRIEFNLOXWQC-LQYBCVAESA-N. The full InChI is InChI=1S/C39H64N2O6/c1-28(10-6-12-29(2)25-41-30(3)18-23-47-5)11-7-14-32(26-43)34-17-19-39(37(34)45)35(16-9-22-42)36-31(13-8-15-33(36)27-44)24-38(39,46)20-21-40-4/h7,11-12,14,27,30-31,34-35,37,40-43,45-46H,1,6,8-10,13,15-26H2,2-5H3/b11-7+,29-12+,32-14-/t30-,31-,34+,35+,37-,38-,39-/m1/s1.
What are the key properties of (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
(2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde has a molecular weight of 656.95 g/mol, XLogP of 4.94, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'S,4aR,6S,7R,8S)-2',6-dihydroxy-3'-[(2E,4E,9E)-1-hydroxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is sourced from PubChem (CID 162825886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).