(1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol

C54H92O2 — CID 130433202

IUPAC(1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol
SMILESC[C@@H]1CCCCCCC2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C23)[C@H](C)CCCCCCC2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H]1CC[C@H]4C23
InChIInChI=1S/C54H92O2/c1-35-15-11-7-9-13-17-38-32-40-34-42(56)24-28-52(40,4)48-26-30-54(6)44(20-22-46(54)50(38)48)36(2)16-12-8-10-14-18-37-31-39-33-41(55)23-27-51(39,3)47-25-29-53(5)43(35)19-21-45(53)49(37)47/h35-50,55-56H,7-34H2,1-6H3/t35-,36-,37?,38?,39?,40?,41-,42-,43-,44-,45+,46+,47+,48+,49?,50?,51+,52+,53-,54-/m1/s1
InChIKeyPESIAEYMNWNMJJ-DWCLUGBKSA-N
MW773.33 g/mol
LogP14.45
Rot. Bonds

About (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol

(1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol (PubChem CID 130433202) has the molecular formula C54H92O2 and a molecular weight of 773.33 g/mol. Its IUPAC name is (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol.

Molecular Properties

Compound Name(1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol
PubChem CID130433202
Molecular FormulaC54H92O2
Molecular Weight773.33 g/mol
Exact Mass772.71
IUPAC Name(1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol
SMILESC[C@@H]1CCCCCCC2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C23)[C@H](C)CCCCCCC2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H]1CC[C@H]4C23
InChIInChI=1S/C54H92O2/c1-35-15-11-7-9-13-17-38-32-40-34-42(56)24-28-52(40,4)48-26-30-54(6)44(20-22-46(54)50(38)48)36(2)16-12-8-10-14-18-37-31-39-33-41(55)23-27-51(39,3)47-25-29-53(5)43(35)19-21-45(53)49(37)47/h35-50,55-56H,7-34H2,1-6H3/t35-,36-,37?,38?,39?,40?,41-,42-,43-,44-,45+,46+,47+,48+,49?,50?,51+,52+,53-,54-/m1/s1
InChIKeyPESIAEYMNWNMJJ-DWCLUGBKSA-N
XLogP14.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.33
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol with MolForge

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Related Compounds

(1S,4R,5R,14R,18R,21S,22S,25R,26S,29R,30R,39R,43R,46S,50R)-18,43-dihydroxy-5,21,25,30,46,50-hexamethylnonacyclo[37.11.1.114,22.04,50.016,21.025,29.041,46.047,51.026,52]dopentacontane-8,10,12,33,35,37-hexone
CID 130433215
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(3S,5S,10S,13S,16R,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 158987058
1-[(3S,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11438988
(5R,6R,10R,14S,17R,19S)-6,14-dimethylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-17-ol
CID 90242976
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69000049
(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91300896
(3R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 139309452
1-[(3R,5R,7R,10S,13S)-3-hydroxy-7-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90121424
(2S)-2-[(1R)-1-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropane-1-carboxylic acid
CID 129136547
cis-(1S,2S)-2-[(1R)-1-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropane-1-carboxylic acid
CID 101056811

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol?
The IUPAC name of (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol (CID 130433202) is (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol.
What is the SMILES notation for (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol?
The canonical SMILES for (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol is C[C@@H]1CCCCCCC2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C23)[C@H](C)CCCCCCC2CC3C[C@H](O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H]1CC[C@H]4C23.
What is the InChIKey of (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol?
The InChIKey is PESIAEYMNWNMJJ-DWCLUGBKSA-N. The full InChI is InChI=1S/C54H92O2/c1-35-15-11-7-9-13-17-38-32-40-34-42(56)24-28-52(40,4)48-26-30-54(6)44(20-22-46(54)50(38)48)36(2)16-12-8-10-14-18-37-31-39-33-41(55)23-27-51(39,3)47-25-29-53(5)43(35)19-21-45(53)49(37)47/h35-50,55-56H,7-34H2,1-6H3/t35-,36-,37?,38?,39?,40?,41-,42-,43-,44-,45+,46+,47+,48+,49?,50?,51+,52+,53-,54-/m1/s1.
What are the key properties of (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol?
(1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol has a molecular weight of 773.33 g/mol, XLogP of 14.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,12S,16R,19S,20S,23R,24S,27R,28R,35S,39R,42S,43S,46R)-5,19,23,28,42,46-hexamethylnonacyclo[33.11.1.112,20.04,46.014,19.023,27.037,42.043,47.024,48]octatetracontane-16,39-diol is sourced from PubChem (CID 130433202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).