(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one

About (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one (PubChem CID 154731140) has the molecular formula C32H37NO12 and a molecular weight of 627.64 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one.

Molecular Properties

Compound Name	(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one
PubChem CID	154731140
Molecular Formula	C32H37NO12
Molecular Weight	627.64 g/mol
Exact Mass	627.23
IUPAC Name	(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one
SMILES	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChI	InChI=1S/C32H37NO12/c1-14-29-18(33-7-8-42-31(41-3)30(33)45-29)10-22(43-14)44-20-12-32(39,21(35)13-34)11-17-24(20)28(38)25-16(26(17)36)9-15-5-4-6-19(40-2)23(15)27(25)37/h4-6,14,18,20,22,29-31,34,36,38-39H,7-13H2,1-3H3/t14-,18-,20-,22-,29+,30+,31-,32-/m0/s1
InChIKey	NOGFHSKHNYEVCK-DQTAREDWSA-N
XLogP	1.07
TPSA	173.68 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one?

The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one (CID 154731140) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one.

What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one?

The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one?

The InChIKey is NOGFHSKHNYEVCK-DQTAREDWSA-N. The full InChI is InChI=1S/C32H37NO12/c1-14-29-18(33-7-8-42-31(41-3)30(33)45-29)10-22(43-14)44-20-12-32(39,21(35)13-34)11-17-24(20)28(38)25-16(26(17)36)9-15-5-4-6-19(40-2)23(15)27(25)37/h4-6,14,18,20,22,29-31,34,36,38-39H,7-13H2,1-3H3/t14-,18-,20-,22-,29+,30+,31-,32-/m0/s1.

What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one?

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one has a molecular weight of 627.64 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7,8,10,12-tetrahydrotetracen-5-one is sourced from PubChem (CID 154731140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).