(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H27ClN2O8 — CID 126598138

About (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126598138) has the molecular formula C29H27ClN2O8 and a molecular weight of 566.99 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126598138
• Molecular Formula: C29H27ClN2O8
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.15
• IUPAC Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1ccc2c(c1)CN(Cc1cc(O)c3c(c1Cl)CC1C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C1=C3O)C2
• InChI: InChI=1S/C29H27ClN2O8/c1-40-17-3-2-12-9-32(10-14(12)5-17)11-15-7-19(33)22-18(24(15)30)6-13-4-16-8-20(34)23(28(31)38)27(37)29(16,39)26(36)21(13)25(22)35/h2-3,5,7,13,16,33,35,37,39H,4,6,8-11H2,1H3,(H2,31,38)/t13?,16-,29-/m0/s1
• InChIKey: VHWBGCPGKNFSPD-UHZUVEPISA-N
• XLogP: 2.60
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	2.60
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 (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126598138) is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc2c(c1)CN(Cc1cc(O)c3c(c1Cl)CC1C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C1=C3O)C2.

What is the InChIKey of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is VHWBGCPGKNFSPD-UHZUVEPISA-N. The full InChI is InChI=1S/C29H27ClN2O8/c1-40-17-3-2-12-9-32(10-14(12)5-17)11-15-7-19(33)22-18(24(15)30)6-13-4-16-8-20(34)23(28(31)38)27(37)29(16,39)26(36)21(13)25(22)35/h2-3,5,7,13,16,33,35,37,39H,4,6,8-11H2,1H3,(H2,31,38)/t13?,16-,29-/m0/s1.

What are the key properties of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 566.99 g/mol, XLogP of 2.60, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126598138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).