(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol

C27H47NO2 — CID 142392992

IUPAC(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
SMILESCC1C(CC[C@H](C)CO)OC2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)C21
InChIInChI=1S/C27H47NO2/c1-16(15-29)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(28)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15,28H2,1-4H3/t16-,17?,18+,19+,20+,21-,22-,23?,24?,25?,26-,27-/m0/s1
InChIKeyJRFMOSROYMMXAY-DLDCKHHISA-N
MW417.68 g/mol
LogP5.39
Rot. Bonds4

About (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol

(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol (PubChem CID 142392992) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
PubChem CID142392992
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
SMILESCC1C(CC[C@H](C)CO)OC2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)C21
InChIInChI=1S/C27H47NO2/c1-16(15-29)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(28)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15,28H2,1-4H3/t16-,17?,18+,19+,20+,21-,22-,23?,24?,25?,26-,27-/m0/s1
InChIKeyJRFMOSROYMMXAY-DLDCKHHISA-N
XLogP5.39
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol with MolForge

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Related Compounds

(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
(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
(7S,18S)-16-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
CID 70679524
(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
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698
(2S)-2-methyl-4-[(1R,6R,8R,9S,13S,18R)-9,13,16-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butan-1-ol
CID 166965642
(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,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
CID 10623371
(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
CID 10789655
[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol?
The IUPAC name of (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol (CID 142392992) is (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol.
What is the SMILES notation for (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol?
The canonical SMILES for (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol is CC1C(CC[C@H](C)CO)OC2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)C21.
What is the InChIKey of (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol?
The InChIKey is JRFMOSROYMMXAY-DLDCKHHISA-N. The full InChI is InChI=1S/C27H47NO2/c1-16(15-29)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(28)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15,28H2,1-4H3/t16-,17?,18+,19+,20+,21-,22-,23?,24?,25?,26-,27-/m0/s1.
What are the key properties of (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol?
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol has a molecular weight of 417.68 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 142392992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).