(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H32N2O6 — CID 10648399

IUPAC(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@@]1(O)CCc2c(c(O)c3c(c2COCCCNCCCN)C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C27H32N2O6/c1-16(30)27(34)9-8-17-20(14-27)26(33)23-22(21(17)15-35-13-5-12-29-11-4-10-28)24(31)18-6-2-3-7-19(18)25(23)32/h2-3,6-7,29,33-34H,4-5,8-15,28H2,1H3/t27-/m1/s1
InChIKeyWWIWUKNELQYMDU-HHHXNRCGSA-N
MW480.56 g/mol
LogP1.82
Rot. Bonds10

About (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 10648399) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID10648399
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@@]1(O)CCc2c(c(O)c3c(c2COCCCNCCCN)C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C27H32N2O6/c1-16(30)27(34)9-8-17-20(14-27)26(33)23-22(21(17)15-35-13-5-12-29-11-4-10-28)24(31)18-6-2-3-7-19(18)25(23)32/h2-3,6-7,29,33-34H,4-5,8-15,28H2,1H3/t27-/m1/s1
InChIKeyWWIWUKNELQYMDU-HHHXNRCGSA-N
XLogP1.82
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2R)-2-acetyl-2,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-5-yl]methoxy]butyl]-4-nitrobenzamide
CID 10555334
(9R)-6,9,11-trihydroxy-9-(2-octoxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 13292997
9-acetyl-9-hydroxy-6,11-dimethoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 12819113
9-acetyl-6,9-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13051574
(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 70886719
(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
CID 142048078
N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide
CID 139915119
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(8R)-8-acetyl-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]amino]-2-oxoethyl]carbamate
CID 121328359
(7S,9R)-9-acetyl-7-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166688276
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066
(7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134567946
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 87290813

Frequently Asked Questions

What is the IUPAC name of (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 10648399) is (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@@]1(O)CCc2c(c(O)c3c(c2COCCCNCCCN)C(=O)c2ccccc2C3=O)C1.
What is the InChIKey of (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is WWIWUKNELQYMDU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-16(30)27(34)9-8-17-20(14-27)26(33)23-22(21(17)15-35-13-5-12-29-11-4-10-28)24(31)18-6-2-3-7-19(18)25(23)32/h2-3,6-7,29,33-34H,4-5,8-15,28H2,1H3/t27-/m1/s1.
What are the key properties of (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 480.56 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 10648399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).