(1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate

C26H25NO7 — CID 627340

IUPAC(1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate
SMILESCC(=O)NC1c2c(ccc3ccc4ccccc4c23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H25NO7/c1-13(28)27-23-22-20(12-11-18-10-9-17-7-5-6-8-19(17)21(18)22)24(32-14(2)29)26(34-16(4)31)25(23)33-15(3)30/h5-12,23-26H,1-4H3,(H,27,28)
InChIKeyQWCDNVRTUHIAGH-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.65
Rot. Bonds4

About (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate

(1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate (PubChem CID 627340) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate.

Molecular Properties

Compound Name(1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate
PubChem CID627340
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name(1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate
SMILESCC(=O)NC1c2c(ccc3ccc4ccccc4c23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H25NO7/c1-13(28)27-23-22-20(12-11-18-10-9-17-7-5-6-8-19(17)21(18)22)24(32-14(2)29)26(34-16(4)31)25(23)33-15(3)30/h5-12,23-26H,1-4H3,(H,27,28)
InChIKeyQWCDNVRTUHIAGH-UHFFFAOYSA-N
XLogP3.65
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.65
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 (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate?
The IUPAC name of (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate (CID 627340) is (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate.
What is the SMILES notation for (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate?
The canonical SMILES for (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate is CC(=O)NC1c2c(ccc3ccc4ccccc4c23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate?
The InChIKey is QWCDNVRTUHIAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7/c1-13(28)27-23-22-20(12-11-18-10-9-17-7-5-6-8-19(17)21(18)22)24(32-14(2)29)26(34-16(4)31)25(23)33-15(3)30/h5-12,23-26H,1-4H3,(H,27,28).
What are the key properties of (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate?
(1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate has a molecular weight of 463.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-3,4-diacetyloxy-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl) acetate is sourced from PubChem (CID 627340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).