(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone

C32H39ClN8O6 — CID 131913045

IUPAC(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C32H39ClN8O6/c1-19(42)28-32(46)36-25(13-20-7-4-3-5-8-20)30(44)34-16-23-18-41(39-38-23)11-6-12-47-27-14-21(33)9-10-24(27)29(43)35-22-15-26(31(45)37-28)40(2)17-22/h3-5,7-10,14,18-19,22,25-26,28,42H,6,11-13,15-17H2,1-2H3,(H,34,44)(H,35,43)(H,36,46)(H,37,45)/t19-,22+,25+,26+,28+/m1/s1
InChIKeyDITRSBJVXNLMRN-AWFUWEHXSA-N
MW667.17 g/mol
LogP0.43
Rot. Bonds3

About (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone

(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone (PubChem CID 131913045) has the molecular formula C32H39ClN8O6 and a molecular weight of 667.17 g/mol. Its IUPAC name is (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone.

Molecular Properties

Compound Name(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
PubChem CID131913045
Molecular FormulaC32H39ClN8O6
Molecular Weight667.17 g/mol
Exact Mass666.27
IUPAC Name(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C32H39ClN8O6/c1-19(42)28-32(46)36-25(13-20-7-4-3-5-8-20)30(44)34-16-23-18-41(39-38-23)11-6-12-47-27-14-21(33)9-10-24(27)29(43)35-22-15-26(31(45)37-28)40(2)17-22/h3-5,7-10,14,18-19,22,25-26,28,42H,6,11-13,15-17H2,1-2H3,(H,34,44)(H,35,43)(H,36,46)(H,37,45)/t19-,22+,25+,26+,28+/m1/s1
InChIKeyDITRSBJVXNLMRN-AWFUWEHXSA-N
XLogP0.43
TPSA179.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.17
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone?
The IUPAC name of (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone (CID 131913045) is (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone.
What is the SMILES notation for (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone?
The canonical SMILES for (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone is C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone?
The InChIKey is DITRSBJVXNLMRN-AWFUWEHXSA-N. The full InChI is InChI=1S/C32H39ClN8O6/c1-19(42)28-32(46)36-25(13-20-7-4-3-5-8-20)30(44)34-16-23-18-41(39-38-23)11-6-12-47-27-14-21(33)9-10-24(27)29(43)35-22-15-26(31(45)37-28)40(2)17-22/h3-5,7-10,14,18-19,22,25-26,28,42H,6,11-13,15-17H2,1-2H3,(H,34,44)(H,35,43)(H,36,46)(H,37,45)/t19-,22+,25+,26+,28+/m1/s1.
What are the key properties of (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone?
(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone has a molecular weight of 667.17 g/mol, XLogP of 0.43, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone is sourced from PubChem (CID 131913045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).