[(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

C26H23NO6 — CID 10343469

IUPAC[(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N)c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(C)=O
InChIInChI=1S/C26H23NO6/c1-12(28)31-24-19-11-17-8-7-15-5-4-6-16-9-10-18(21(17)20(15)16)22(19)23(27)25(32-13(2)29)26(24)33-14(3)30/h4-11,23-26H,27H2,1-3H3/t23-,24+,25+,26-/m0/s1
InChIKeyCJGRTXGPRGERST-QUMGSSFMSA-N
MW445.47 g/mol
LogP4.07
Rot. Bonds3

About [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

[(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (PubChem CID 10343469) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.

Molecular Properties

Compound Name[(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
PubChem CID10343469
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name[(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N)c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(C)=O
InChIInChI=1S/C26H23NO6/c1-12(28)31-24-19-11-17-8-7-15-5-4-6-16-9-10-18(21(17)20(15)16)22(19)23(27)25(32-13(2)29)26(24)33-14(3)30/h4-11,23-26H,27H2,1-3H3/t23-,24+,25+,26-/m0/s1
InChIKeyCJGRTXGPRGERST-QUMGSSFMSA-N
XLogP4.07
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
The IUPAC name of [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (CID 10343469) is [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.
What is the SMILES notation for [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
The canonical SMILES for [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N)c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(C)=O.
What is the InChIKey of [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
The InChIKey is CJGRTXGPRGERST-QUMGSSFMSA-N. The full InChI is InChI=1S/C26H23NO6/c1-12(28)31-24-19-11-17-8-7-15-5-4-6-16-9-10-18(21(17)20(15)16)22(19)23(27)25(32-13(2)29)26(24)33-14(3)30/h4-11,23-26H,27H2,1-3H3/t23-,24+,25+,26-/m0/s1.
What are the key properties of [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
[(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate has a molecular weight of 445.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9R,10S)-7,8-diacetyloxy-10-amino-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is sourced from PubChem (CID 10343469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).