(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H32ClN3O7 — CID 123857354

About (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123857354) has the molecular formula C27H32ClN3O7 and a molecular weight of 546.02 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123857354
• Molecular Formula: C27H32ClN3O7
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.19
• IUPAC Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1CCCN1Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C27H32ClN3O7/c1-11-5-4-6-31(11)10-13-9-16(32)18-14(20(13)28)7-12-8-15-21(30(2)3)23(34)19(26(29)37)25(36)27(15,38)24(35)17(12)22(18)33/h9,11-12,15,17,19,21,32,38H,4-8,10H2,1-3H3,(H2,29,37)/t11-,12-,15-,17?,19?,21-,27-/m0/s1
• InChIKey: HVUROXKYBFPQJX-WIRDSDLYSA-N
• XLogP: 0.50
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
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 (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123857354) is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1CCCN1Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HVUROXKYBFPQJX-WIRDSDLYSA-N. The full InChI is InChI=1S/C27H32ClN3O7/c1-11-5-4-6-31(11)10-13-9-16(32)18-14(20(13)28)7-12-8-15-21(30(2)3)23(34)19(26(29)37)25(36)27(15,38)24(35)17(12)22(18)33/h9,11-12,15,17,19,21,32,38H,4-8,10H2,1-3H3,(H2,29,37)/t11-,12-,15-,17?,19?,21-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 546.02 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123857354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).