(9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide

C25H28N4O7 — CID 153449107

IUPAC(9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide
SMILESCOc1c2c(c(O)c3c1C1NCCC1CN3)C(O)=C1C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C25H28N4O7/c1-36-24-10-5-8-4-9-12(21(32)15(25(27)35)22(33)16(9)26)19(30)11(8)20(31)13(10)23(34)18-14(24)17-7(6-29-18)2-3-28-17/h7-9,12,16-17,28-29,31,33-34H,2-6,26H2,1H3,(H2,27,35)/t7?,8-,9-,12?,16+,17?/m1/s1
InChIKeyKCSLLDPTBNDLRT-MCYMGNKKSA-N
MW496.52 g/mol
LogP0.33
Rot. Bonds2

About (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide

(9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide (PubChem CID 153449107) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide.

Molecular Properties

Compound Name(9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide
PubChem CID153449107
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name(9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide
SMILESCOc1c2c(c(O)c3c1C1NCCC1CN3)C(O)=C1C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C25H28N4O7/c1-36-24-10-5-8-4-9-12(21(32)15(25(27)35)22(33)16(9)26)19(30)11(8)20(31)13(10)23(34)18-14(24)17-7(6-29-18)2-3-28-17/h7-9,12,16-17,28-29,31,33-34H,2-6,26H2,1H3,(H2,27,35)/t7?,8-,9-,12?,16+,17?/m1/s1
InChIKeyKCSLLDPTBNDLRT-MCYMGNKKSA-N
XLogP0.33
TPSA197.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 50.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide with MolForge

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Related Compounds

4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
CID 121287973
9-[ethyl(methyl)amino]-5,25-dihydroxy-6-imino-2,4,8-trioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),15,24-triene-7-carboxamide
CID 123921885
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245

Frequently Asked Questions

What is the IUPAC name of (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide?
The IUPAC name of (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide (CID 153449107) is (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide.
What is the SMILES notation for (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide?
The canonical SMILES for (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide is COc1c2c(c(O)c3c1C1NCCC1CN3)C(O)=C1C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide?
The InChIKey is KCSLLDPTBNDLRT-MCYMGNKKSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-36-24-10-5-8-4-9-12(21(32)15(25(27)35)22(33)16(9)26)19(30)11(8)20(31)13(10)23(34)18-14(24)17-7(6-29-18)2-3-28-17/h7-9,12,16-17,28-29,31,33-34H,2-6,26H2,1H3,(H2,27,35)/t7?,8-,9-,12?,16+,17?/m1/s1.
What are the key properties of (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide?
(9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 0.33, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,12R)-9-amino-2,8,25-trihydroxy-15-methoxy-4,6-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,7,15,24-pentaene-7-carboxamide is sourced from PubChem (CID 153449107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).