(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

C35H45N3O8 — CID 91299969

About (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

(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 (PubChem CID 91299969) has the molecular formula C35H45N3O8 and a molecular weight of 635.76 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 91299969
• Molecular Formula: C35H45N3O8
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.32
• IUPAC Name: (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
• SMILES: CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(NC(=O)NC(C)(C)C)cc5)c4C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C35H45N3O8/c1-16(2)24-27(41)23(30(36)44)28(42)35(46)29(43)25-26(40)22-20(14-33(25,6)15-34(24,35)7)19(12-13-21(22)39)17-8-10-18(11-9-17)37-31(45)38-32(3,4)5/h8-13,16,23-25,27,29,39,41,43,46H,14-15H2,1-7H3,(H2,36,44)(H2,37,38,45)/t23-,24+,25-,27?,29?,33-,34-,35+/m1/s1
• InChIKey: YMLKYZZGFVEWAR-UIWPNLGESA-N
• XLogP: 3.16
• TPSA: 199.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(NC(=O)NC(C)(C)C)cc5)c4C[C@]3(C)C[C@]12C.

What is the InChIKey of (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?

The InChIKey is YMLKYZZGFVEWAR-UIWPNLGESA-N. The full InChI is InChI=1S/C35H45N3O8/c1-16(2)24-27(41)23(30(36)44)28(42)35(46)29(43)25-26(40)22-20(14-33(25,6)15-34(24,35)7)19(12-13-21(22)39)17-8-10-18(11-9-17)37-31(45)38-32(3,4)5/h8-13,16,23-25,27,29,39,41,43,46H,14-15H2,1-7H3,(H2,36,44)(H2,37,38,45)/t23-,24+,25-,27?,29?,33-,34-,35+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 635.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 91299969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).