[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate

C27H37NO8 — CID 102066388

IUPAC[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate
SMILESC=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)CN4[C@H]4[C@]5(C[C@@H](OC(=O)C(C)CC)[C@H]6OC(C)=O)[C@]2(O)[C@H](O)[C@@H]1C(O)[C@]43O
InChIInChI=1S/C27H37NO8/c1-6-11(2)21(32)36-15-9-25-17-14-8-24-7-12(3)16(19(31)27(24,25)34)18(30)26(24,33)22(25)28(14)10-23(17,5)20(15)35-13(4)29/h11,14-20,22,30-31,33-34H,3,6-10H2,1-2,4-5H3/t11?,14-,15+,16-,17+,18?,19+,20+,22-,23+,24-,25+,26-,27-/m0/s1
InChIKeySQVLUNIFVQDZEK-KLCLLCPWSA-N
MW503.59 g/mol
LogP0.13
Rot. Bonds4

About [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate

[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate (PubChem CID 102066388) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate
PubChem CID102066388
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Name[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate
SMILESC=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)CN4[C@H]4[C@]5(C[C@@H](OC(=O)C(C)CC)[C@H]6OC(C)=O)[C@]2(O)[C@H](O)[C@@H]1C(O)[C@]43O
InChIInChI=1S/C27H37NO8/c1-6-11(2)21(32)36-15-9-25-17-14-8-24-7-12(3)16(19(31)27(24,25)34)18(30)26(24,33)22(25)28(14)10-23(17,5)20(15)35-13(4)29/h11,14-20,22,30-31,33-34H,3,6-10H2,1-2,4-5H3/t11?,14-,15+,16-,17+,18?,19+,20+,22-,23+,24-,25+,26-,27-/m0/s1
InChIKeySQVLUNIFVQDZEK-KLCLLCPWSA-N
XLogP0.13
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate?
The IUPAC name of [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate (CID 102066388) is [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate is C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)CN4[C@H]4[C@]5(C[C@@H](OC(=O)C(C)CC)[C@H]6OC(C)=O)[C@]2(O)[C@H](O)[C@@H]1C(O)[C@]43O.
What is the InChIKey of [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate?
The InChIKey is SQVLUNIFVQDZEK-KLCLLCPWSA-N. The full InChI is InChI=1S/C27H37NO8/c1-6-11(2)21(32)36-15-9-25-17-14-8-24-7-12(3)16(19(31)27(24,25)34)18(30)26(24,33)22(25)28(14)10-23(17,5)20(15)35-13(4)29/h11,14-20,22,30-31,33-34H,3,6-10H2,1-2,4-5H3/t11?,14-,15+,16-,17+,18?,19+,20+,22-,23+,24-,25+,26-,27-/m0/s1.
What are the key properties of [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate?
[(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate has a molecular weight of 503.59 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5S,8S,9R,11R,14R,16S,17R,18R,19R)-4-acetyloxy-9,10,18,19-tetrahydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 102066388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).