[(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium

C51H77NO13P+ — CID 173496297

IUPAC[(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium
SMILESCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCC[C@@H]3C(C[C@@H]4CCC([P+](C)=O)[C@H](OC)C4)[C@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C1C)OC(=O)[C@H]32
InChIInChI=1S/C51H77NO13P/c1-29-15-12-11-13-16-30(2)40(61-7)27-36-20-18-34(6)51(59,65-36)48(56)49(57)52-22-14-17-37-38(25-35-19-21-43(66(10)60)42(26-35)62-8)41(64-50(58)44(37)52)28-39(53)31(3)24-33(5)46(55)47(63-9)45(54)32(4)23-29/h11-13,15-16,24,29,31-32,34-38,40-44,46-47,55,59H,14,17-23,25-28H2,1-10H3/q+1/b13-11-,15-12-,30-16?,33-24-/t29?,31-,32-,34-,35+,36+,37-,38?,40+,41+,42-,43?,44+,46-,47+,51-/m1/s1
InChIKeyWCDOKISVDZHUSR-BGAKTBRZSA-N
MW943.14 g/mol
LogP6.87
Rot. Bonds6

About [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium

[(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium (PubChem CID 173496297) has the molecular formula C51H77NO13P+ and a molecular weight of 943.14 g/mol. Its IUPAC name is [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium.

Molecular Properties

Compound Name[(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium
PubChem CID173496297
Molecular FormulaC51H77NO13P+
Molecular Weight943.14 g/mol
Exact Mass942.51
IUPAC Name[(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium
SMILESCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCC[C@@H]3C(C[C@@H]4CCC([P+](C)=O)[C@H](OC)C4)[C@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C1C)OC(=O)[C@H]32
InChIInChI=1S/C51H77NO13P/c1-29-15-12-11-13-16-30(2)40(61-7)27-36-20-18-34(6)51(59,65-36)48(56)49(57)52-22-14-17-37-38(25-35-19-21-43(66(10)60)42(26-35)62-8)41(64-50(58)44(37)52)28-39(53)31(3)24-33(5)46(55)47(63-9)45(54)32(4)23-29/h11-13,15-16,24,29,31-32,34-38,40-44,46-47,55,59H,14,17-23,25-28H2,1-10H3/q+1/b13-11-,15-12-,30-16?,33-24-/t29?,31-,32-,34-,35+,36+,37-,38?,40+,41+,42-,43?,44+,46-,47+,51-/m1/s1
InChIKeyWCDOKISVDZHUSR-BGAKTBRZSA-N
XLogP6.87
TPSA192.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.14
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium?
The IUPAC name of [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium (CID 173496297) is [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium.
What is the SMILES notation for [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium?
The canonical SMILES for [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCC[C@@H]3C(C[C@@H]4CCC([P+](C)=O)[C@H](OC)C4)[C@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C1C)OC(=O)[C@H]32.
What is the InChIKey of [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium?
The InChIKey is WCDOKISVDZHUSR-BGAKTBRZSA-N. The full InChI is InChI=1S/C51H77NO13P/c1-29-15-12-11-13-16-30(2)40(61-7)27-36-20-18-34(6)51(59,65-36)48(56)49(57)52-22-14-17-37-38(25-35-19-21-43(66(10)60)42(26-35)62-8)41(64-50(58)44(37)52)28-39(53)31(3)24-33(5)46(55)47(63-9)45(54)32(4)23-29/h11-13,15-16,24,29,31-32,34-38,40-44,46-47,55,59H,14,17-23,25-28H2,1-10H3/q+1/b13-11-,15-12-,30-16?,33-24-/t29?,31-,32-,34-,35+,36+,37-,38?,40+,41+,42-,43?,44+,46-,47+,51-/m1/s1.
What are the key properties of [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium?
[(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium has a molecular weight of 943.14 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium is sourced from PubChem (CID 173496297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).