(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

C27H46O2 — CID 166965642

IUPAC(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
SMILESCC1CC[C@]2(C)C3CC[C@@]4(C)C(CC5O[C@H](CC[C@H](C)CO)C[C@@H]54)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C27H46O2/c1-17-9-11-26(3)19(13-17)6-8-21-22(26)10-12-27(4)23(21)15-25-24(27)14-20(29-25)7-5-18(2)16-28/h17-25,28H,5-16H2,1-4H3/t17?,18-,19+,20+,21+,22?,23?,24-,25?,26-,27-/m0/s1
InChIKeyGHNGJRNNYRPNNP-QNKYHEPUSA-N
MW402.66 g/mol
LogP6.46
Rot. Bonds4

About (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

(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 (PubChem CID 166965642) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166965642
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(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
SMILESCC1CC[C@]2(C)C3CC[C@@]4(C)C(CC5O[C@H](CC[C@H](C)CO)C[C@@H]54)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C27H46O2/c1-17-9-11-26(3)19(13-17)6-8-21-22(26)10-12-27(4)23(21)15-25-24(27)14-20(29-25)7-5-18(2)16-28/h17-25,28H,5-16H2,1-4H3/t17?,18-,19+,20+,21+,22?,23?,24-,25?,26-,27-/m0/s1
InChIKeyGHNGJRNNYRPNNP-QNKYHEPUSA-N
XLogP6.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide
CID 166965627
N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane
CID 142393006
(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
(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
(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
[(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
(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359591
N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683846
(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
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC[C@]2(C)C3CC[C@@]4(C)C(CC5O[C@H](CC[C@H](C)CO)C[C@@H]54)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is GHNGJRNNYRPNNP-QNKYHEPUSA-N. The full InChI is InChI=1S/C27H46O2/c1-17-9-11-26(3)19(13-17)6-8-21-22(26)10-12-27(4)23(21)15-25-24(27)14-20(29-25)7-5-18(2)16-28/h17-25,28H,5-16H2,1-4H3/t17?,18-,19+,20+,21+,22?,23?,24-,25?,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.66 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166965642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).