(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C31H38N2O8 — CID 90816254

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(cc(-c5ccccc5)c(N)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C31H38N2O8/c1-12(2)19-23(35)18(27(33)39)25(37)31(41)26(38)20-22(34)17-15(13(3)29(20,4)28(40)30(19,31)5)11-16(21(32)24(17)36)14-9-7-6-8-10-14/h6-13,18-20,23,26,28,35-36,38,40-41H,32H2,1-5H3,(H2,33,39)/t13-,18-,19+,20-,23?,26?,28-,29+,30+,31+/m1/s1
InChIKeyQNRYNUPZBDHEFY-GHSKEVHWSA-N
MW566.65 g/mol
LogP1.35
Rot. Bonds3

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90816254) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90816254
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(cc(-c5ccccc5)c(N)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C31H38N2O8/c1-12(2)19-23(35)18(27(33)39)25(37)31(41)26(38)20-22(34)17-15(13(3)29(20,4)28(40)30(19,31)5)11-16(21(32)24(17)36)14-9-7-6-8-10-14/h6-13,18-20,23,26,28,35-36,38,40-41H,32H2,1-5H3,(H2,33,39)/t13-,18-,19+,20-,23?,26?,28-,29+,30+,31+/m1/s1
InChIKeyQNRYNUPZBDHEFY-GHSKEVHWSA-N
XLogP1.35
TPSA204.40 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 51.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracene-2-carboxylic acid
CID 91232122
(5R,5aS,6R,6aS,7R,10aR)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracene-2-carboxylic acid
CID 163820955
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91443815
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-isocyanato-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91230728
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(5-bromo-2-methylpentan-2-yl)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90867456
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-[[4-(bromomethyl)phenyl]carbamoylamino]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91574169
S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate
CID 140505736
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90697072
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-7-(1H-indol-2-yl)-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90900292
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91314480
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-cyano-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91076629
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90774395

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90816254) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(cc(-c5ccccc5)c(N)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C.
What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is QNRYNUPZBDHEFY-GHSKEVHWSA-N. The full InChI is InChI=1S/C31H38N2O8/c1-12(2)19-23(35)18(27(33)39)25(37)31(41)26(38)20-22(34)17-15(13(3)29(20,4)28(40)30(19,31)5)11-16(21(32)24(17)36)14-9-7-6-8-10-14/h6-13,18-20,23,26,28,35-36,38,40-41H,32H2,1-5H3,(H2,33,39)/t13-,18-,19+,20-,23?,26?,28-,29+,30+,31+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 1.35, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90816254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).