(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C27H29NO10 — CID 70292630

About (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 70292630) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

• Compound Name: (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• PubChem CID: 70292630
• Molecular Formula: C27H29NO10
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.18
• IUPAC Name: (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)C[C@@H]3O[C@H]1CC(N)[C@H](O)C(C)O1
• InChI: InChI=1S/C27H29NO10/c1-10-23(31)14(28)8-18(37-10)38-17-7-11(15(30)9-29)6-13-20(17)27(35)22-21(25(13)33)24(32)12-4-3-5-16(36-2)19(12)26(22)34/h3-5,10-11,14,17-18,23,29,31,33,35H,6-9,28H2,1-2H3/t10?,11?,14?,17-,18-,23+/m0/s1
• InChIKey: KXAYNEKSZHDBGO-HUGHCCNKSA-N
• XLogP: 0.89
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The IUPAC name of (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 70292630) is (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

What is the SMILES notation for (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The canonical SMILES for (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)C[C@@H]3O[C@H]1CC(N)[C@H](O)C(C)O1.

What is the InChIKey of (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The InChIKey is KXAYNEKSZHDBGO-HUGHCCNKSA-N. The full InChI is InChI=1S/C27H29NO10/c1-10-23(31)14(28)8-18(37-10)38-17-7-11(15(30)9-29)6-13-20(17)27(35)22-21(25(13)33)24(32)12-4-3-5-16(36-2)19(12)26(22)34/h3-5,10-11,14,17-18,23,29,31,33,35H,6-9,28H2,1-2H3/t10?,11?,14?,17-,18-,23+/m0/s1.

What are the key properties of (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 527.53 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 70292630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).