(1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C29H37NO8 — CID 123677429

About (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 123677429) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 123677429
• Molecular Formula: C29H37NO8
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• IUPAC Name: (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CCCC(C)(C)CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O
• InChI: InChI=1S/C29H37NO8/c1-7-11-28(3,4)12-16(32)19-25(35)22(30(5)6)21-24(34)17-13(2)14-9-8-10-15(31)18(14)23(33)20(17)27(37)29(21,38)26(19)36/h8-10,13,17,21-22,24,31,33-34,36,38H,7,11-12H2,1-6H3/t13-,17+,21+,22-,24-,29+/m0/s1
• InChIKey: FPUNCZAGYMPJTM-CMZRBICISA-N
• XLogP: 2.80
• TPSA: 155.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 123677429) is (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CCCC(C)(C)CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O.

What is the InChIKey of (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is FPUNCZAGYMPJTM-CMZRBICISA-N. The full InChI is InChI=1S/C29H37NO8/c1-7-11-28(3,4)12-16(32)19-25(35)22(30(5)6)21-24(34)17-13(2)14-9-8-10-15(31)18(14)23(33)20(17)27(37)29(21,38)26(19)36/h8-10,13,17,21-22,24,31,33-34,36,38H,7,11-12H2,1-6H3/t13-,17+,21+,22-,24-,29+/m0/s1.

What are the key properties of (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 527.61 g/mol, XLogP of 2.80, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 123677429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).