(7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione

C28H33NO6 — CID 54239736

IUPAC(7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCc1cccc2c1C(=O)c1c(O)c3c(c(C)c1C2=O)C[C@](C)(O)C[C@@H]3OC1CC(C)C(O)C(N)C1
InChIInChI=1S/C28H33NO6/c1-12-6-5-7-16-20(12)26(32)23-21(25(16)31)14(3)17-10-28(4,34)11-19(22(17)27(23)33)35-15-8-13(2)24(30)18(29)9-15/h5-7,13,15,18-19,24,30,33-34H,8-11,29H2,1-4H3/t13?,15?,18?,19-,24?,28-/m0/s1
InChIKeyQPDNXGRZNSHGTG-BFVYHUOJSA-N
MW479.57 g/mol
LogP3.03
Rot. Bonds2

About (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 54239736) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID54239736
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name(7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCc1cccc2c1C(=O)c1c(O)c3c(c(C)c1C2=O)C[C@](C)(O)C[C@@H]3OC1CC(C)C(O)C(N)C1
InChIInChI=1S/C28H33NO6/c1-12-6-5-7-16-20(12)26(32)23-21(25(16)31)14(3)17-10-28(4,34)11-19(22(17)27(23)33)35-15-8-13(2)24(30)18(29)9-15/h5-7,13,15,18-19,24,30,33-34H,8-11,29H2,1-4H3/t13?,15?,18?,19-,24?,28-/m0/s1
InChIKeyQPDNXGRZNSHGTG-BFVYHUOJSA-N
XLogP3.03
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 54239736) is (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione is Cc1cccc2c1C(=O)c1c(O)c3c(c(C)c1C2=O)C[C@](C)(O)C[C@@H]3OC1CC(C)C(O)C(N)C1.
What is the InChIKey of (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is QPDNXGRZNSHGTG-BFVYHUOJSA-N. The full InChI is InChI=1S/C28H33NO6/c1-12-6-5-7-16-20(12)26(32)23-21(25(16)31)14(3)17-10-28(4,34)11-19(22(17)27(23)33)35-15-8-13(2)24(30)18(29)9-15/h5-7,13,15,18-19,24,30,33-34H,8-11,29H2,1-4H3/t13?,15?,18?,19-,24?,28-/m0/s1.
What are the key properties of (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 479.57 g/mol, XLogP of 3.03, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-7-(3-amino-4-hydroxy-5-methylcyclohexyl)oxy-6,9-dihydroxy-4,9,11-trimethyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 54239736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).