CID 88935208

C27H25BN2O9 — CID 88935208

IUPAC—
SMILES[B][C@@]12Cc3ccc(-c4occc4C=O)c(O)c3C(O)=C1C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]1(C)C2
InChIInChI=1S/C27H25BN2O9/c1-25-10-26(28)8-11-4-5-13(20-12(9-31)6-7-39-20)17(32)14(11)18(33)16(26)23(36)27(25,38)22(35)15(24(29)37)19(34)21(25)30(2)3/h4-7,9,21,32-33,35,38H,8,10H2,1-3H3,(H2,29,37)/t21-,25+,26-,27-/m1/s1
InChIKeyIBQCGVXEBJONIT-CNVJREJJSA-N
MW532.31 g/mol
LogP1.14
Rot. Bonds4

About CID 88935208

CID 88935208 (PubChem CID 88935208) has the molecular formula C27H25BN2O9 and a molecular weight of 532.31 g/mol.

Molecular Properties

Compound NameCID 88935208
PubChem CID88935208
Molecular FormulaC27H25BN2O9
Molecular Weight532.31 g/mol
Exact Mass532.17
IUPAC Name—
SMILES[B][C@@]12Cc3ccc(-c4occc4C=O)c(O)c3C(O)=C1C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]1(C)C2
InChIInChI=1S/C27H25BN2O9/c1-25-10-26(28)8-11-4-5-13(20-12(9-31)6-7-39-20)17(32)14(11)18(33)16(26)23(36)27(25,38)22(35)15(24(29)37)19(34)21(25)30(2)3/h4-7,9,21,32-33,35,38H,8,10H2,1-3H3,(H2,29,37)/t21-,25+,26-,27-/m1/s1
InChIKeyIBQCGVXEBJONIT-CNVJREJJSA-N
XLogP1.14
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.31
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505498
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-fluoro-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506101
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505521
(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 163836968
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505743
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505978
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7,9-bis[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505542
(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505693
3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate
CID 140506153
(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505564
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505600
2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid
CID 140505662

Frequently Asked Questions

What is the IUPAC name of CID 88935208?
The IUPAC name of CID 88935208 (CID 88935208) is not available.
What is the SMILES notation for CID 88935208?
The canonical SMILES for CID 88935208 is [B][C@@]12Cc3ccc(-c4occc4C=O)c(O)c3C(O)=C1C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]1(C)C2.
What is the InChIKey of CID 88935208?
The InChIKey is IBQCGVXEBJONIT-CNVJREJJSA-N. The full InChI is InChI=1S/C27H25BN2O9/c1-25-10-26(28)8-11-4-5-13(20-12(9-31)6-7-39-20)17(32)14(11)18(33)16(26)23(36)27(25,38)22(35)15(24(29)37)19(34)21(25)30(2)3/h4-7,9,21,32-33,35,38H,8,10H2,1-3H3,(H2,29,37)/t21-,25+,26-,27-/m1/s1.
What are the key properties of CID 88935208?
CID 88935208 has a molecular weight of 532.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88935208 is sourced from PubChem (CID 88935208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).