(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

C38H44N2O8 — CID 90897007

About (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

(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 (PubChem CID 90897007) has the molecular formula C38H44N2O8 and a molecular weight of 656.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90897007
• Molecular Formula: C38H44N2O8
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.31
• IUPAC Name: (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
• 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(CNCC6=CC(=O)CC=C6)cc5)c4C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C38H44N2O8/c1-19(2)29-32(44)28(35(39)47)33(45)38(48)34(46)30-31(43)27-25(15-36(30,3)18-37(29,38)4)24(12-13-26(27)42)22-10-8-20(9-11-22)16-40-17-21-6-5-7-23(41)14-21/h5-6,8-14,19,28-30,32,34,40,42,44,46,48H,7,15-18H2,1-4H3,(H2,39,47)/t28-,29+,30-,32?,34?,36-,37-,38+/m1/s1
• InChIKey: ZITUYTUEVADMRY-ZJMRHXSRSA-N
• XLogP: 2.78
• TPSA: 187.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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(CNCC6=CC(=O)CC=C6)cc5)c4C[C@]3(C)C[C@]12C.

What is the InChIKey of (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?

The InChIKey is ZITUYTUEVADMRY-ZJMRHXSRSA-N. The full InChI is InChI=1S/C38H44N2O8/c1-19(2)29-32(44)28(35(39)47)33(45)38(48)34(46)30-31(43)27-25(15-36(30,3)18-37(29,38)4)24(12-13-26(27)42)22-10-8-20(9-11-22)16-40-17-21-6-5-7-23(41)14-21/h5-6,8-14,19,28-30,32,34,40,42,44,46,48H,7,15-18H2,1-4H3,(H2,39,47)/t28-,29+,30-,32?,34?,36-,37-,38+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 656.78 g/mol, XLogP of 2.78, 7 rotatable bonds, 6 hydrogen bond donors, and 9 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-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 is sourced from PubChem (CID 90897007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).