(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

C38H46N2O7 — CID 163795051

About (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

(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 (PubChem CID 163795051) has the molecular formula C38H46N2O7 and a molecular weight of 642.79 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163795051
• Molecular Formula: C38H46N2O7
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.33
• IUPAC Name: (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
• SMILES: CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(O)C2C3=O)c2ccccc12
• InChI: InChI=1S/C38H46N2O7/c1-18(2)29-32(43)28(35(39)46)33(44)38(47)34(45)30-31(42)27-25(15-36(30,5)17-37(29,38)6)24(13-14-26(27)41)23-12-11-20(16-40-19(3)4)21-9-7-8-10-22(21)23/h7-14,18-19,28-30,32,34,40-41,43,45,47H,15-17H2,1-6H3,(H2,39,46)/t28?,29-,30?,32?,34?,36+,37+,38-/m0/s1
• InChIKey: NAAZETPAUXQOMJ-WFRSZAMHSA-N
• XLogP: 3.89
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(O)C2C3=O)c2ccccc12.

What is the InChIKey of (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?

The InChIKey is NAAZETPAUXQOMJ-WFRSZAMHSA-N. The full InChI is InChI=1S/C38H46N2O7/c1-18(2)29-32(43)28(35(39)46)33(44)38(47)34(45)30-31(42)27-25(15-36(30,5)17-37(29,38)6)24(13-14-26(27)41)23-12-11-20(16-40-19(3)4)21-9-7-8-10-22(21)23/h7-14,18-19,28-30,32,34,40-41,43,45,47H,15-17H2,1-6H3,(H2,39,46)/t28?,29-,30?,32?,34?,36+,37+,38-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 642.79 g/mol, XLogP of 3.89, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163795051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).