[(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

C36H40N2O7 — CID 71018951

IUPAC[(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
SMILESCC1(C)O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)N[C@H](CO)c5ccccc5)[C@@]4(O)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C36H40N2O7/c1-32(2)30-26(40)18-27-35(44-30,45-32)15-14-33(3)34(4)21(16-23-22-12-8-9-13-24(22)37-29(23)34)17-28(36(27,33)42)43-31(41)38-25(19-39)20-10-6-5-7-11-20/h5-13,18,21,25,28,30,37,39,42H,14-17,19H2,1-4H3,(H,38,41)/t21-,25-,28+,30+,33-,34-,35+,36+/m1/s1
InChIKeyRZHDEEZPLDBLLE-IPMQOEOPSA-N
MW612.72 g/mol
LogP4.76
Rot. Bonds4

About [(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

[(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 (PubChem CID 71018951) has the molecular formula C36H40N2O7 and a molecular weight of 612.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71018951
Molecular FormulaC36H40N2O7
Molecular Weight612.72 g/mol
Exact Mass612.28
IUPAC Name[(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
SMILESCC1(C)O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)N[C@H](CO)c5ccccc5)[C@@]4(O)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C36H40N2O7/c1-32(2)30-26(40)18-27-35(44-30,45-32)15-14-33(3)34(4)21(16-23-22-12-8-9-13-24(22)37-29(23)34)17-28(36(27,33)42)43-31(41)38-25(19-39)20-10-6-5-7-11-20/h5-13,18,21,25,28,30,37,39,42H,14-17,19H2,1-4H3,(H,38,41)/t21-,25-,28+,30+,33-,34-,35+,36+/m1/s1
InChIKeyRZHDEEZPLDBLLE-IPMQOEOPSA-N
XLogP4.76
TPSA130.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.72
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@]23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)N[C@H](CO)c5ccccc5)[C@@]4(O)C2=CC(=O)[C@@H]1O3.
What is the InChIKey of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-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?
The InChIKey is RZHDEEZPLDBLLE-IPMQOEOPSA-N. The full InChI is InChI=1S/C36H40N2O7/c1-32(2)30-26(40)18-27-35(44-30,45-32)15-14-33(3)34(4)21(16-23-22-12-8-9-13-24(22)37-29(23)34)17-28(36(27,33)42)43-31(41)38-25(19-39)20-10-6-5-7-11-20/h5-13,18,21,25,28,30,37,39,42H,14-17,19H2,1-4H3,(H,38,41)/t21-,25-,28+,30+,33-,34-,35+,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 612.72 g/mol, XLogP of 4.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71018951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).