(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione

C51H79NO9 — CID 142968577

IUPAC(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione
SMILESC=CC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](CC/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/[C@@H](C)C(=O)CC[C@H](C)C[C@@H]2CCC[C@H](OC)C2)CC[C@H]1C
InChIInChI=1S/C51H79NO9/c1-10-45(53)44-21-14-15-28-52(44)50(58)49(57)51(59)40(8)24-26-42(61-51)25-22-34(2)17-12-11-13-18-35(3)29-37(5)47(55)33-48(56)39(7)31-38(6)46(54)27-23-36(4)30-41-19-16-20-43(32-41)60-9/h10-13,17-18,31,35-38,40-44,48,56,59H,1,14-16,19-30,32-33H2,2-9H3/b12-11+,18-13+,34-17+,39-31+/t35-,36+,37-,38-,40-,41+,42-,43+,44+,48+,51-/m1/s1
InChIKeyZNAQHHNJNVCNHP-UWAJLUIGSA-N
MW850.19 g/mol
LogP9.18
Rot. Bonds24

About (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione

(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione (PubChem CID 142968577) has the molecular formula C51H79NO9 and a molecular weight of 850.19 g/mol. Its IUPAC name is (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione.

Molecular Properties

Compound Name(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione
PubChem CID142968577
Molecular FormulaC51H79NO9
Molecular Weight850.19 g/mol
Exact Mass849.58
IUPAC Name(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione
SMILESC=CC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](CC/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/[C@@H](C)C(=O)CC[C@H](C)C[C@@H]2CCC[C@H](OC)C2)CC[C@H]1C
InChIInChI=1S/C51H79NO9/c1-10-45(53)44-21-14-15-28-52(44)50(58)49(57)51(59)40(8)24-26-42(61-51)25-22-34(2)17-12-11-13-18-35(3)29-37(5)47(55)33-48(56)39(7)31-38(6)46(54)27-23-36(4)30-41-19-16-20-43(32-41)60-9/h10-13,17-18,31,35-38,40-44,48,56,59H,1,14-16,19-30,32-33H2,2-9H3/b12-11+,18-13+,34-17+,39-31+/t35-,36+,37-,38-,40-,41+,42-,43+,44+,48+,51-/m1/s1
InChIKeyZNAQHHNJNVCNHP-UWAJLUIGSA-N
XLogP9.18
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.19
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The IUPAC name of (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione (CID 142968577) is (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione.
What is the SMILES notation for (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The canonical SMILES for (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione is C=CC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](CC/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/[C@@H](C)C(=O)CC[C@H](C)C[C@@H]2CCC[C@H](OC)C2)CC[C@H]1C.
What is the InChIKey of (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The InChIKey is ZNAQHHNJNVCNHP-UWAJLUIGSA-N. The full InChI is InChI=1S/C51H79NO9/c1-10-45(53)44-21-14-15-28-52(44)50(58)49(57)51(59)40(8)24-26-42(61-51)25-22-34(2)17-12-11-13-18-35(3)29-37(5)47(55)33-48(56)39(7)31-38(6)46(54)27-23-36(4)30-41-19-16-20-43(32-41)60-9/h10-13,17-18,31,35-38,40-44,48,56,59H,1,14-16,19-30,32-33H2,2-9H3/b12-11+,18-13+,34-17+,39-31+/t35-,36+,37-,38-,40-,41+,42-,43+,44+,48+,51-/m1/s1.
What are the key properties of (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione?
(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione has a molecular weight of 850.19 g/mol, XLogP of 9.18, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione is sourced from PubChem (CID 142968577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).