(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C35H41N3O8 — CID 140505927

About (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505927) has the molecular formula C35H41N3O8 and a molecular weight of 631.73 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505927
• Molecular Formula: C35H41N3O8
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.29
• IUPAC Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: COc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C35H41N3O8/c1-33-15-21-19(20-14-18(8-11-23(20)46-5)16-38-12-6-7-13-38)9-10-22(39)24(21)27(40)26(33)31(43)35(45)30(42)25(32(36)44)28(41)29(37(3)4)34(35,2)17-33/h8-11,14,29,39-40,42,45H,6-7,12-13,15-17H2,1-5H3,(H2,36,44)/t29-,33+,34+,35-/m1/s1
• InChIKey: VCDURWILZCRQBN-OGICNVKRSA-N
• XLogP: 3.02
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505927) is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is COc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is VCDURWILZCRQBN-OGICNVKRSA-N. The full InChI is InChI=1S/C35H41N3O8/c1-33-15-21-19(20-14-18(8-11-23(20)46-5)16-38-12-6-7-13-38)9-10-22(39)24(21)27(40)26(33)31(43)35(45)30(42)25(32(36)44)28(41)29(37(3)4)34(35,2)17-33/h8-11,14,29,39-40,42,45H,6-7,12-13,15-17H2,1-5H3,(H2,36,44)/t29-,33+,34+,35-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 631.73 g/mol, XLogP of 3.02, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).