(7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide

C23H24N6O7 — CID 11214122

IUPAC(7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide
SMILESNC(=O)c1ccc2c(c1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1NC2
InChIInChI=1S/C23H24N6O7/c24-20(31)12-3-4-13-10-25-16-6-5-14(29(35)36)9-15(16)23(34)28-7-1-2-19(28)22(33)27-18(11-30)21(32)26-17(13)8-12/h3-6,8-9,18-19,25,30H,1-2,7,10-11H2,(H2,24,31)(H,26,32)(H,27,33)/t18-,19-/m0/s1
InChIKeyDDDKELQLBVGSOM-OALUTQOASA-N
MW496.48 g/mol
LogP0.34
Rot. Bonds3

About (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide

(7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide (PubChem CID 11214122) has the molecular formula C23H24N6O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide.

Molecular Properties

Compound Name(7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide
PubChem CID11214122
Molecular FormulaC23H24N6O7
Molecular Weight496.48 g/mol
Exact Mass496.17
IUPAC Name(7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide
SMILESNC(=O)c1ccc2c(c1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1NC2
InChIInChI=1S/C23H24N6O7/c24-20(31)12-3-4-13-10-25-16-6-5-14(29(35)36)9-15(16)23(34)28-7-1-2-19(28)22(33)27-18(11-30)21(32)26-17(13)8-12/h3-6,8-9,18-19,25,30H,1-2,7,10-11H2,(H2,24,31)(H,26,32)(H,27,33)/t18-,19-/m0/s1
InChIKeyDDDKELQLBVGSOM-OALUTQOASA-N
XLogP0.34
TPSA197.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide?
The IUPAC name of (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide (CID 11214122) is (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide.
What is the SMILES notation for (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide?
The canonical SMILES for (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide is NC(=O)c1ccc2c(c1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1NC2.
What is the InChIKey of (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide?
The InChIKey is DDDKELQLBVGSOM-OALUTQOASA-N. The full InChI is InChI=1S/C23H24N6O7/c24-20(31)12-3-4-13-10-25-16-6-5-14(29(35)36)9-15(16)23(34)28-7-1-2-19(28)22(33)27-18(11-30)21(32)26-17(13)8-12/h3-6,8-9,18-19,25,30H,1-2,7,10-11H2,(H2,24,31)(H,26,32)(H,27,33)/t18-,19-/m0/s1.
What are the key properties of (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide?
(7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide has a molecular weight of 496.48 g/mol, XLogP of 0.34, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-10-(hydroxymethyl)-24-nitro-2,8,11-trioxo-3,9,12,20-tetrazatetracyclo[19.4.0.03,7.013,18]pentacosa-1(21),13(18),14,16,22,24-hexaene-15-carboxamide is sourced from PubChem (CID 11214122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).