[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate

C31H36N2O8 — CID 173487944

IUPAC[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate
SMILESC=C1O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)NCC(OC)OC)[C@@]4(O)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C31H36N2O8/c1-16-25-21(34)14-22-30(40-16,41-25)11-10-28(2)29(3)17(12-19-18-8-6-7-9-20(18)33-26(19)29)13-23(31(22,28)36)39-27(35)32-15-24(37-4)38-5/h6-9,14,17,23-25,33,36H,1,10-13,15H2,2-5H3,(H,32,35)/t17-,23+,25-,28-,29-,30-,31+/m1/s1
InChIKeyBLVBOYNYIGHQST-FQLKNGCBSA-N
MW564.64 g/mol
LogP3.38
Rot. Bonds5

About [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate

[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate (PubChem CID 173487944) has the molecular formula C31H36N2O8 and a molecular weight of 564.64 g/mol. Its IUPAC name is [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

Compound Name[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate
PubChem CID173487944
Molecular FormulaC31H36N2O8
Molecular Weight564.64 g/mol
Exact Mass564.25
IUPAC Name[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate
SMILESC=C1O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)NCC(OC)OC)[C@@]4(O)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C31H36N2O8/c1-16-25-21(34)14-22-30(40-16,41-25)11-10-28(2)29(3)17(12-19-18-8-6-7-9-20(18)33-26(19)29)13-23(31(22,28)36)39-27(35)32-15-24(37-4)38-5/h6-9,14,17,23-25,33,36H,1,10-13,15H2,2-5H3,(H,32,35)/t17-,23+,25-,28-,29-,30-,31+/m1/s1
InChIKeyBLVBOYNYIGHQST-FQLKNGCBSA-N
XLogP3.38
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate with MolForge

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Related Compounds

[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 71018951
[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate
CID 143789776
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
CID 10460796
[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate
CID 143789734
2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]ethyl acetate
CID 42610648
(1S,4R,5S,16R,18S,19S,23R)-18-(2-amino-2-sulfanylethoxy)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789829
(1S,4R,5S,16R,18S,19S,23R)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71019060
(4R,5S,18S,19S)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789699
(2,5-dioxopyrrolidin-1-yl) 2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]acetate
CID 42610243
(1S,5S,16R,18S,19S)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71018929
(4R,5S,16R,18S,19S,23R)-18-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 42610431
[(1S,2R,5S,11S,12S,14R)-11-hydroxy-5-methoxy-1,2,7,7-tetramethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-12-yl] N-(1-benzylpiperidin-4-yl)carbamate
CID 143789813

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate?
The IUPAC name of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate (CID 173487944) is [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate.
What is the SMILES notation for [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate?
The canonical SMILES for [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate is C=C1O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)NCC(OC)OC)[C@@]4(O)C2=CC(=O)[C@@H]1O3.
What is the InChIKey of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate?
The InChIKey is BLVBOYNYIGHQST-FQLKNGCBSA-N. The full InChI is InChI=1S/C31H36N2O8/c1-16-25-21(34)14-22-30(40-16,41-25)11-10-28(2)29(3)17(12-19-18-8-6-7-9-20(18)33-26(19)29)13-23(31(22,28)36)39-27(35)32-15-24(37-4)38-5/h6-9,14,17,23-25,33,36H,1,10-13,15H2,2-5H3,(H,32,35)/t17-,23+,25-,28-,29-,30-,31+/m1/s1.
What are the key properties of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate?
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate has a molecular weight of 564.64 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5-dimethyl-24-methylidene-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 173487944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).