(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C29H40N2O8 — CID 91332662

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C29H40N2O8/c1-12(2)9-17(33)31-15-7-8-16(32)18-14(15)10-27(5)11-28(6)20(13(3)4)23(35)19(26(30)38)24(36)29(28,39)25(37)21(27)22(18)34/h7-8,12-13,19-21,23,25,32,35,37,39H,9-11H2,1-6H3,(H2,30,38)(H,31,33)/t19-,20+,21-,23?,25?,27-,28-,29+/m1/s1
InChIKeyTVQREIMZJKWONI-WSKXLQHPSA-N
MW544.65 g/mol
LogP1.56
Rot. Bonds5

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91332662) has the molecular formula C29H40N2O8 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91332662
Molecular FormulaC29H40N2O8
Molecular Weight544.65 g/mol
Exact Mass544.28
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C29H40N2O8/c1-12(2)9-17(33)31-15-7-8-16(32)18-14(15)10-27(5)11-28(6)20(13(3)4)23(35)19(26(30)38)24(36)29(28,39)25(37)21(27)22(18)34/h7-8,12-13,19-21,23,25,32,35,37,39H,9-11H2,1-6H3,(H2,30,38)(H,31,33)/t19-,20+,21-,23?,25?,27-,28-,29+/m1/s1
InChIKeyTVQREIMZJKWONI-WSKXLQHPSA-N
XLogP1.56
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

2-methylpropyl N-[[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]methyl]carbamate
CID 91184415
(2R,4R,4aR,5aR,11aS,12aR)-7-[4-(tert-butylcarbamoylamino)phenyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91299969
(4R,4aR,5aR,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 163795051
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91390057
(4R,4aR,5aR,12aR)-3,10,12,12a-tetrahydroxy-4a,5a,7,9-tetramethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 163611949
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a,7,9-tetramethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91085282
2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride
CID 91311915
(2R,4R,4aR,5aR,11aS,12aR)-9-amino-7-ethyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90821730
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-9-[(4-hydroxyphenyl)carbamoylamino]-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90895557
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91358852
(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90984542
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-7-[4-[[(3-oxocyclohexa-1,5-dien-1-yl)methylamino]methyl]phenyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90897007

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91332662) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)CC(=O)Nc1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is TVQREIMZJKWONI-WSKXLQHPSA-N. The full InChI is InChI=1S/C29H40N2O8/c1-12(2)9-17(33)31-15-7-8-16(32)18-14(15)10-27(5)11-28(6)20(13(3)4)23(35)19(26(30)38)24(36)29(28,39)25(37)21(27)22(18)34/h7-8,12-13,19-21,23,25,32,35,37,39H,9-11H2,1-6H3,(H2,30,38)(H,31,33)/t19-,20+,21-,23?,25?,27-,28-,29+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 1.56, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91332662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).