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

C27H31NO7 — CID 57201638

IUPAC7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESC[C@H]1O[C@@H](CC2CC(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O
InChIInChI=1S/C27H31NO7/c1-12-23(30)19(28)11-15(35-12)10-14-8-13(6-7-29)9-18-20(14)27(34)22-21(26(18)33)24(31)16-4-2-3-5-17(16)25(22)32/h2-5,12-15,19,23,29-30,33-34H,6-11,28H2,1H3/t12-,13?,14?,15+,19+,23+/m1/s1
InChIKeyCJTLZQCNWSSLEV-RJLIYFMVSA-N
MW481.55 g/mol
LogP2.16
Rot. Bonds4

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

7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 57201638) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID57201638
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESC[C@H]1O[C@@H](CC2CC(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O
InChIInChI=1S/C27H31NO7/c1-12-23(30)19(28)11-15(35-12)10-14-8-13(6-7-29)9-18-20(14)27(34)22-21(26(18)33)24(31)16-4-2-3-5-17(16)25(22)32/h2-5,12-15,19,23,29-30,33-34H,6-11,28H2,1H3/t12-,13?,14?,15+,19+,23+/m1/s1
InChIKeyCJTLZQCNWSSLEV-RJLIYFMVSA-N
XLogP2.16
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 57201638) is 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is C[C@H]1O[C@@H](CC2CC(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.
What is the InChIKey of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is CJTLZQCNWSSLEV-RJLIYFMVSA-N. The full InChI is InChI=1S/C27H31NO7/c1-12-23(30)19(28)11-15(35-12)10-14-8-13(6-7-29)9-18-20(14)27(34)22-21(26(18)33)24(31)16-4-2-3-5-17(16)25(22)32/h2-5,12-15,19,23,29-30,33-34H,6-11,28H2,1H3/t12-,13?,14?,15+,19+,23+/m1/s1.
What are the key properties of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 481.55 g/mol, XLogP of 2.16, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(2-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 57201638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).