2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate

C32H53NO4 — CID 155034858

IUPAC2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate
SMILESCC1=C(CC[C@H](C)CNC(=O)OCC(C)C)O[C@H]2CC3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)C12
InChIInChI=1S/C32H53NO4/c1-19(2)18-36-30(35)33-17-20(3)7-10-27-21(4)29-28(37-27)16-26-24-9-8-22-15-23(34)11-13-31(22,5)25(24)12-14-32(26,29)6/h19-20,22-26,28-29,34H,7-18H2,1-6H3,(H,33,35)/t20-,22?,23-,24+,25?,26?,28-,29?,31-,32-/m0/s1
InChIKeyYBIKBRFGKQIKNS-MAEMQEFASA-N
MW515.78 g/mol
LogP7.09
Rot. Bonds7

About 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate

2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate (PubChem CID 155034858) has the molecular formula C32H53NO4 and a molecular weight of 515.78 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate
PubChem CID155034858
Molecular FormulaC32H53NO4
Molecular Weight515.78 g/mol
Exact Mass515.40
IUPAC Name2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate
SMILESCC1=C(CC[C@H](C)CNC(=O)OCC(C)C)O[C@H]2CC3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)C12
InChIInChI=1S/C32H53NO4/c1-19(2)18-36-30(35)33-17-20(3)7-10-27-21(4)29-28(37-27)16-26-24-9-8-22-15-23(34)11-13-31(22,5)25(24)12-14-32(26,29)6/h19-20,22-26,28-29,34H,7-18H2,1-6H3,(H,33,35)/t20-,22?,23-,24+,25?,26?,28-,29?,31-,32-/m0/s1
InChIKeyYBIKBRFGKQIKNS-MAEMQEFASA-N
XLogP7.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate with MolForge

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Related Compounds

(1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol
CID 129103301
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(1R,2S,4S,8S,9S,12S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 141160781
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 71603821
[(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate
CID 99568638
(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
CID 11875933
16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
CID 23641076
N-[(2R)-4-[(1R,2S,4R,8S,9R,12R,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl]acetamide
CID 11871469
N-[(2S)-4-[(1R,2R,4R,8R,9S,12R,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl]acetamide
CID 124897430
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10260153
(2R,3R,4S,5S,6R)-2-[4-[(4S,8S,9S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127258947
(7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran
CID 71105843
2-[4-[16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74029754

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate (CID 155034858) is 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate is CC1=C(CC[C@H](C)CNC(=O)OCC(C)C)O[C@H]2CC3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)C12.
What is the InChIKey of 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate?
The InChIKey is YBIKBRFGKQIKNS-MAEMQEFASA-N. The full InChI is InChI=1S/C32H53NO4/c1-19(2)18-36-30(35)33-17-20(3)7-10-27-21(4)29-28(37-27)16-26-24-9-8-22-15-23(34)11-13-31(22,5)25(24)12-14-32(26,29)6/h19-20,22-26,28-29,34H,7-18H2,1-6H3,(H,33,35)/t20-,22?,23-,24+,25?,26?,28-,29?,31-,32-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate?
2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate has a molecular weight of 515.78 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 155034858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).