(5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide

C28H34N4O7 — CID 121288108

IUPAC(5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
SMILESCN1CC2CCN(C)C2c2cc(O)c3c(c21)C[C@H]1C[C@H]2[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C28H34N4O7/c1-30(2)22-15-8-12-7-13-18(16(33)9-14-20-11(5-6-31(20)3)10-32(4)21(13)14)23(34)17(12)25(36)28(15,39)26(37)19(24(22)35)27(29)38/h9,11-12,15,20,22,33-34,37,39H,5-8,10H2,1-4H3,(H2,29,38)/t11?,12-,15-,20?,22+,28-/m0/s1
InChIKeyVGTXITJTQCOYQZ-YVZARSIGSA-N
MW538.60 g/mol
LogP0.41
Rot. Bonds2

About (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide

(5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide (PubChem CID 121288108) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide.

Molecular Properties

Compound Name(5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
PubChem CID121288108
Molecular FormulaC28H34N4O7
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name(5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
SMILESCN1CC2CCN(C)C2c2cc(O)c3c(c21)C[C@H]1C[C@H]2[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C28H34N4O7/c1-30(2)22-15-8-12-7-13-18(16(33)9-14-20-11(5-6-31(20)3)10-32(4)21(13)14)23(34)17(12)25(36)28(15,39)26(37)19(24(22)35)27(29)38/h9,11-12,15,20,22,33-34,37,39H,5-8,10H2,1-4H3,(H2,29,38)/t11?,12-,15-,20?,22+,28-/m0/s1
InChIKeyVGTXITJTQCOYQZ-YVZARSIGSA-N
XLogP0.41
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide with MolForge

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Related Compounds

(5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
CID 73388192
(8aR,12R,12aR,13aS)-12-(dimethylamino)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide
CID 121288091
(8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide
CID 121288097
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229804
(4S,4aS,5aR,12aR)-7-amino-4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815253
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54711846
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836289
(4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54720939
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836580
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4S,4aS,5aR,12aR)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816943

Frequently Asked Questions

What is the IUPAC name of (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?
The IUPAC name of (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide (CID 121288108) is (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide.
What is the SMILES notation for (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?
The canonical SMILES for (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide is CN1CC2CCN(C)C2c2cc(O)c3c(c21)C[C@H]1C[C@H]2[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O.
What is the InChIKey of (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?
The InChIKey is VGTXITJTQCOYQZ-YVZARSIGSA-N. The full InChI is InChI=1S/C28H34N4O7/c1-30(2)22-15-8-12-7-13-18(16(33)9-14-20-11(5-6-31(20)3)10-32(4)21(13)14)23(34)17(12)25(36)28(15,39)26(37)19(24(22)35)27(29)38/h9,11-12,15,20,22,33-34,37,39H,5-8,10H2,1-4H3,(H2,29,38)/t11?,12-,15-,20?,22+,28-/m0/s1.
What are the key properties of (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide?
(5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 0.41, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide is sourced from PubChem (CID 121288108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).