CID 171040264

C44H48CaN4O18 — CID 171040264

IUPAC—
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca]
InChIInChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/t2*12-,13-,14+,17+,21-,22+;/m11./s1
InChIKeyJFJOVFFGFZZXCA-MXWBXKMOSA-N
MW960.96 g/mol
LogP-3.18
Rot. Bonds4

About CID 171040264

CID 171040264 (PubChem CID 171040264) has the molecular formula C44H48CaN4O18 and a molecular weight of 960.96 g/mol.

Molecular Properties

Compound NameCID 171040264
PubChem CID171040264
Molecular FormulaC44H48CaN4O18
Molecular Weight960.96 g/mol
Exact Mass960.26
IUPAC Name—
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca]
InChIInChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/t2*12-,13-,14+,17+,21-,22+;/m11./s1
InChIKeyJFJOVFFGFZZXCA-MXWBXKMOSA-N
XLogP-3.18
TPSA403.70 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.96
LogP ≤ 5-3.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 155901390
calcium (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 77014435
(5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54741844
(4aR,5S,5aS,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 157428286
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 170924184
(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 134081363
(4R,4aR,5R,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 135391175
calcium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrate
CID 173079997
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid;dihydrate
CID 70476424
calcium bis((4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate)
CID 76966816
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxybutanedioic acid
CID 54747613
sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate
CID 54686002

Frequently Asked Questions

What is the IUPAC name of CID 171040264?
The IUPAC name of CID 171040264 (CID 171040264) is not available.
What is the SMILES notation for CID 171040264?
The canonical SMILES for CID 171040264 is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca].
What is the InChIKey of CID 171040264?
The InChIKey is JFJOVFFGFZZXCA-MXWBXKMOSA-N. The full InChI is InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/t2*12-,13-,14+,17+,21-,22+;/m11./s1.
What are the key properties of CID 171040264?
CID 171040264 has a molecular weight of 960.96 g/mol, XLogP of -3.18, 4 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171040264 is sourced from PubChem (CID 171040264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).