(4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H32N2O10 — CID 118016076

IUPAC(4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOC(O)CNC(O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C30H32N2O10/c1-2-42-21(35)12-32-29(40)14-5-3-4-13(8-14)17-6-7-19(33)23-18(17)10-15-9-16-11-20(34)24(28(31)39)27(38)30(16,41)26(37)22(15)25(23)36/h3-8,15-16,21,29,32-33,35-36,38,40-41H,2,9-12H2,1H3,(H2,31,39)/t15-,16+,21?,29?,30+/m1/s1
InChIKeyJBAJUONMYKDDLX-QRRJQVGJSA-N
MW580.59 g/mol
LogP1.03
Rot. Bonds8

About (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118016076) has the molecular formula C30H32N2O10 and a molecular weight of 580.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID118016076
Molecular FormulaC30H32N2O10
Molecular Weight580.59 g/mol
Exact Mass580.21
IUPAC Name(4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOC(O)CNC(O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C30H32N2O10/c1-2-42-21(35)12-32-29(40)14-5-3-4-13(8-14)17-6-7-19(33)23-18(17)10-15-9-16-11-20(34)24(28(31)39)27(38)30(16,41)26(37)22(15)25(23)36/h3-8,15-16,21,29,32-33,35-36,38,40-41H,2,9-12H2,1H3,(H2,31,39)/t15-,16+,21?,29?,30+/m1/s1
InChIKeyJBAJUONMYKDDLX-QRRJQVGJSA-N
XLogP1.03
TPSA219.87 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 51.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698544
1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698532
(4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505448
(4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 121481753
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[5-(methoxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170228
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
7-(2-aminopyrimidin-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722460
(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229100
(4aS,5aR,12aR)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505996
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722515
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118016076) is (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCOC(O)CNC(O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.
What is the InChIKey of (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is JBAJUONMYKDDLX-QRRJQVGJSA-N. The full InChI is InChI=1S/C30H32N2O10/c1-2-42-21(35)12-32-29(40)14-5-3-4-13(8-14)17-6-7-19(33)23-18(17)10-15-9-16-11-20(34)24(28(31)39)27(38)30(16,41)26(37)22(15)25(23)36/h3-8,15-16,21,29,32-33,35-36,38,40-41H,2,9-12H2,1H3,(H2,31,39)/t15-,16+,21?,29?,30+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 1.03, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118016076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).