(1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol

C27H42O5 — CID 162868911

IUPAC(1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol
SMILESCC(C)(O)[C@]12C[C@@H](O)[C@](C)(O1)[C@H]1[C@@H](CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]31C)O2
InChIInChI=1S/C27H42O5/c1-23(2,30)27-14-21(29)26(5,32-27)22-20(31-27)13-19-17-7-6-15-12-16(28)8-10-24(15,3)18(17)9-11-25(19,22)4/h6,16-22,28-30H,7-14H2,1-5H3/t16-,17?,18?,19?,20+,21+,22-,24-,25-,26-,27-/m0/s1
InChIKeyLRLJCPANENGVFI-FGOBXFDGSA-N
MW446.63 g/mol
LogP3.94
Rot. Bonds1

About (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol

(1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol (PubChem CID 162868911) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol.

Molecular Properties

Compound Name(1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol
PubChem CID162868911
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol
SMILESCC(C)(O)[C@]12C[C@@H](O)[C@](C)(O1)[C@H]1[C@@H](CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]31C)O2
InChIInChI=1S/C27H42O5/c1-23(2,30)27-14-21(29)26(5,32-27)22-20(31-27)13-19-17-7-6-15-12-16(28)8-10-24(15,3)18(17)9-11-25(19,22)4/h6,16-22,28-30H,7-14H2,1-5H3/t16-,17?,18?,19?,20+,21+,22-,24-,25-,26-,27-/m0/s1
InChIKeyLRLJCPANENGVFI-FGOBXFDGSA-N
XLogP3.94
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol with MolForge

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Related Compounds

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CID 54586888
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118
5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 145396654
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol
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(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid
CID 155342025
(3S,10R,13S,16R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 70907795
(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol?
The IUPAC name of (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol (CID 162868911) is (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol.
What is the SMILES notation for (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol?
The canonical SMILES for (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol is CC(C)(O)[C@]12C[C@@H](O)[C@](C)(O1)[C@H]1[C@@H](CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]31C)O2.
What is the InChIKey of (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol?
The InChIKey is LRLJCPANENGVFI-FGOBXFDGSA-N. The full InChI is InChI=1S/C27H42O5/c1-23(2,30)27-14-21(29)26(5,32-27)22-20(31-27)13-19-17-7-6-15-12-16(28)8-10-24(15,3)18(17)9-11-25(19,22)4/h6,16-22,28-30H,7-14H2,1-5H3/t16-,17?,18?,19?,20+,21+,22-,24-,25-,26-,27-/m0/s1.
What are the key properties of (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol?
(1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol has a molecular weight of 446.63 g/mol, XLogP of 3.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7R,10S,18R,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,22-diol is sourced from PubChem (CID 162868911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).