(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

C27H45NO2 — CID 67840374

IUPAC(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
SMILESCC(C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5CC(N)(O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H45NO2/c1-16(2)6-9-22-17(3)24-23(30-22)14-21-19-8-7-18-15-27(28,29)13-12-25(18,4)20(19)10-11-26(21,24)5/h7,16-17,19-24,29H,6,8-15,28H2,1-5H3/t17-,19-,20+,21+,22-,23+,24+,25+,26+,27?/m1/s1
InChIKeyPLJCRWCMDNBURA-WMWQDACXSA-N
MW415.66 g/mol
LogP5.66
Rot. Bonds3

About (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (PubChem CID 67840374) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.

Molecular Properties

Compound Name(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
PubChem CID67840374
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
SMILESCC(C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5CC(N)(O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H45NO2/c1-16(2)6-9-22-17(3)24-23(30-22)14-21-19-8-7-18-15-27(28,29)13-12-25(18,4)20(19)10-11-26(21,24)5/h7,16-17,19-24,29H,6,8-15,28H2,1-5H3/t17-,19-,20+,21+,22-,23+,24+,25+,26+,27?/m1/s1
InChIKeyPLJCRWCMDNBURA-WMWQDACXSA-N
XLogP5.66
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol with MolForge

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Related Compounds

[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] propanoate
CID 141078229
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-(4-amino-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840175
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 132514615
(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol
CID 44631367
[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 70676010
(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 144566736
(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
CID 68522305
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 162676967
(1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
CID 56942833
(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol
CID 66869774
(1R,2S,4S,7S,8R,9S,12S,13R,18S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-16,19-dione
CID 101096437
[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
CID 72964822

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (CID 67840374) is (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.
What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is CC(C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5CC(N)(O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
The InChIKey is PLJCRWCMDNBURA-WMWQDACXSA-N. The full InChI is InChI=1S/C27H45NO2/c1-16(2)6-9-22-17(3)24-23(30-22)14-21-19-8-7-18-15-27(28,29)13-12-25(18,4)20(19)10-11-26(21,24)5/h7,16-17,19-24,29H,6,8-15,28H2,1-5H3/t17-,19-,20+,21+,22-,23+,24+,25+,26+,27?/m1/s1.
What are the key properties of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol has a molecular weight of 415.66 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is sourced from PubChem (CID 67840374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).