CID 162506278

C27H35N3O9 — CID 162506278

IUPAC—
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C4(OCCO4)[C@@]3(O)C(O)=C1C21OCCO1
InChIInChI=1S/C27H35N3O9/c1-29(2)16-5-6-17(31)19-14(16)11-13-12-15-21(30(3)4)22(32)20(24(28)34)27(38-9-10-39-27)25(15,35)23(33)18(13)26(19)36-7-8-37-26/h5-6,13,15,21,31-33,35H,7-12H2,1-4H3,(H2,28,34)/t13-,15-,21-,25-/m0/s1
InChIKeyKTPJNRCMHLYWDZ-JOZUSPFHSA-N
MW545.59 g/mol
LogP0.38
Rot. Bonds3

About CID 162506278

CID 162506278 (PubChem CID 162506278) has the molecular formula C27H35N3O9 and a molecular weight of 545.59 g/mol.

Molecular Properties

Compound NameCID 162506278
PubChem CID162506278
Molecular FormulaC27H35N3O9
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name—
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C4(OCCO4)[C@@]3(O)C(O)=C1C21OCCO1
InChIInChI=1S/C27H35N3O9/c1-29(2)16-5-6-17(31)19-14(16)11-13-12-15-21(30(3)4)22(32)20(24(28)34)27(38-9-10-39-27)25(15,35)23(33)18(13)26(19)36-7-8-37-26/h5-6,13,15,21,31-33,35H,7-12H2,1-4H3,(H2,28,34)/t13-,15-,21-,25-/m0/s1
InChIKeyKTPJNRCMHLYWDZ-JOZUSPFHSA-N
XLogP0.38
TPSA167.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(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;oxalic acid
CID 137198510
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(4R,4aR,5aS,12aS)-12a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171726300
(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;methanesulfonic acid
CID 137157222
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
CID 175151376
(4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166908010
(4S,12aR)-4-(dimethylamino)-7-[2-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703422
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 170922313
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;butane-2,3-dione;1-butoxybutane
CID 166732411

Frequently Asked Questions

What is the IUPAC name of CID 162506278?
The IUPAC name of CID 162506278 (CID 162506278) is not available.
What is the SMILES notation for CID 162506278?
The canonical SMILES for CID 162506278 is CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C4(OCCO4)[C@@]3(O)C(O)=C1C21OCCO1.
What is the InChIKey of CID 162506278?
The InChIKey is KTPJNRCMHLYWDZ-JOZUSPFHSA-N. The full InChI is InChI=1S/C27H35N3O9/c1-29(2)16-5-6-17(31)19-14(16)11-13-12-15-21(30(3)4)22(32)20(24(28)34)27(38-9-10-39-27)25(15,35)23(33)18(13)26(19)36-7-8-37-26/h5-6,13,15,21,31-33,35H,7-12H2,1-4H3,(H2,28,34)/t13-,15-,21-,25-/m0/s1.
What are the key properties of CID 162506278?
CID 162506278 has a molecular weight of 545.59 g/mol, XLogP of 0.38, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162506278 is sourced from PubChem (CID 162506278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).