4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid

4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid (PubChem CID 91047929) has the molecular formula C54H79NO16 and a molecular weight of 998.22 g/mol. Its IUPAC name is 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid
PubChem CID	91047929
Molecular Formula	C54H79NO16
Molecular Weight	998.22 g/mol
Exact Mass	997.54
IUPAC Name	4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid
SMILES	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)C=C(C)[C@@H](OC(=O)CCC(=O)O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C)[C@H]3C[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChI	InChI=1S/C54H79NO16/c1-30-14-11-10-12-15-31(2)42(66-7)28-37-19-17-35(6)54(65,71-37)51(62)52(63)55-23-13-16-38-39(26-36-18-20-40(56)44(27-36)67-8)43(69-53(64)47(38)55)29-41(57)32(3)25-34(5)49(70-46(60)22-21-45(58)59)50(68-9)48(61)33(4)24-30/h10-12,14-15,25,30,32-33,35-40,42-44,47,49-50,56,65H,13,16-24,26-29H2,1-9H3,(H,58,59)/t30-,32-,33-,35-,36+,37+,38?,39+,40-,42+,43+,44-,47+,49-,50+,54-/m1/s1
InChIKey	QVUBHJPWUCXNSF-SLWGPNKESA-N
XLogP	5.82
TPSA	238.80 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.22
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid (CID 91047929) is 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)C=C(C)[C@@H](OC(=O)CCC(=O)O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C)[C@H]3C[C@@H]1CC[C@@H](O)[C@H](OC)C1.

What is the InChIKey of 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid?

The InChIKey is QVUBHJPWUCXNSF-SLWGPNKESA-N. The full InChI is InChI=1S/C54H79NO16/c1-30-14-11-10-12-15-31(2)42(66-7)28-37-19-17-35(6)54(65,71-37)51(62)52(63)55-23-13-16-38-39(26-36-18-20-40(56)44(27-36)67-8)43(69-53(64)47(38)55)29-41(57)32(3)25-34(5)49(70-46(60)22-21-45(58)59)50(68-9)48(61)33(4)24-30/h10-12,14-15,25,30,32-33,35-40,42-44,47,49-50,56,65H,13,16-24,26-29H2,1-9H3,(H,58,59)/t30-,32-,33-,35-,36+,37+,38?,39+,40-,42+,43+,44-,47+,49-,50+,54-/m1/s1.

What are the key properties of 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-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-18-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 91047929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).