2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid

C26H39N9O12S — CID 129136955

IUPAC2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)COCCOCCNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C26H39N9O12S/c36-10-17-23(42)30-8-19(37)29-9-20(38)33-18(12-48)24(43)28-1-2-46-3-4-47-11-21(39)32-15(5-14-7-27-13-31-14)25(44)34-16(6-22(40)41)26(45)35-17/h7,13,15-18,36,48H,1-6,8-12H2,(H,27,31)(H,28,43)(H,29,37)(H,30,42)(H,32,39)(H,33,38)(H,34,44)(H,35,45)(H,40,41)/t15-,16-,17-,18-/m0/s1
InChIKeyAQJHOUVCGFHRKN-XSLAGTTESA-N
MW701.72 g/mol
LogP-6.32
Rot. Bonds6

About 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid

2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid (PubChem CID 129136955) has the molecular formula C26H39N9O12S and a molecular weight of 701.72 g/mol. Its IUPAC name is 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid
PubChem CID129136955
Molecular FormulaC26H39N9O12S
Molecular Weight701.72 g/mol
Exact Mass701.24
IUPAC Name2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)COCCOCCNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C26H39N9O12S/c36-10-17-23(42)30-8-19(37)29-9-20(38)33-18(12-48)24(43)28-1-2-46-3-4-47-11-21(39)32-15(5-14-7-27-13-31-14)25(44)34-16(6-22(40)41)26(45)35-17/h7,13,15-18,36,48H,1-6,8-12H2,(H,27,31)(H,28,43)(H,29,37)(H,30,42)(H,32,39)(H,33,38)(H,34,44)(H,35,45)(H,40,41)/t15-,16-,17-,18-/m0/s1
InChIKeyAQJHOUVCGFHRKN-XSLAGTTESA-N
XLogP-6.32
TPSA308.37 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.72
LogP ≤ 5-6.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid?
The IUPAC name of 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid (CID 129136955) is 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid.
What is the SMILES notation for 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid?
The canonical SMILES for 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)COCCOCCNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O.
What is the InChIKey of 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid?
The InChIKey is AQJHOUVCGFHRKN-XSLAGTTESA-N. The full InChI is InChI=1S/C26H39N9O12S/c36-10-17-23(42)30-8-19(37)29-9-20(38)33-18(12-48)24(43)28-1-2-46-3-4-47-11-21(39)32-15(5-14-7-27-13-31-14)25(44)34-16(6-22(40)41)26(45)35-17/h7,13,15-18,36,48H,1-6,8-12H2,(H,27,31)(H,28,43)(H,29,37)(H,30,42)(H,32,39)(H,33,38)(H,34,44)(H,35,45)(H,40,41)/t15-,16-,17-,18-/m0/s1.
What are the key properties of 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid?
2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid has a molecular weight of 701.72 g/mol, XLogP of -6.32, 6 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid is sourced from PubChem (CID 129136955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).