methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate

C31H48O4 — CID 90951714

IUPACmethyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC5OC5C(C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H48O4/c1-18-10-13-31(26(33)34-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21-25(35-21)28(4,17-32)22(27)11-12-30(23,29)6/h8,18-19,21-25,32H,9-17H2,1-7H3/t18-,19+,21?,22?,23?,24?,25?,27+,28?,29-,30-,31+/m1/s1
InChIKeyKWXLWMIBDVXTNY-ZUGLKLQRSA-N
MW484.72 g/mol
LogP6.17
Rot. Bonds2

About methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate

methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate (PubChem CID 90951714) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate
PubChem CID90951714
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namemethyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC5OC5C(C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H48O4/c1-18-10-13-31(26(33)34-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21-25(35-21)28(4,17-32)22(27)11-12-30(23,29)6/h8,18-19,21-25,32H,9-17H2,1-7H3/t18-,19+,21?,22?,23?,24?,25?,27+,28?,29-,30-,31+/m1/s1
InChIKeyKWXLWMIBDVXTNY-ZUGLKLQRSA-N
XLogP6.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate with MolForge

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Related Compounds

lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide
CID 161402164
methyl (1S,2R,4aS,6aR,6aS,6bR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 91191625
methyl (1S,2R,4aS,6aS,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162964468
(4aS,6aS,6bR,9R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146156305
(1S,2R,4aS,6aS,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 94612338
(4aS,6aS,6bR,9S,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146157192
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 52982847
(1R,2R,4aR,6aS,6aR,6bS,8aS,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 163077775
methyl (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 165342566
methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
CID 59928370
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 171345223
11-acetyloxy-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 74985517

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate?
The IUPAC name of methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate (CID 90951714) is methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC5OC5C(C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate?
The InChIKey is KWXLWMIBDVXTNY-ZUGLKLQRSA-N. The full InChI is InChI=1S/C31H48O4/c1-18-10-13-31(26(33)34-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21-25(35-21)28(4,17-32)22(27)11-12-30(23,29)6/h8,18-19,21-25,32H,9-17H2,1-7H3/t18-,19+,21?,22?,23?,24?,25?,27+,28?,29-,30-,31+/m1/s1.
What are the key properties of methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate?
methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate has a molecular weight of 484.72 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate is sourced from PubChem (CID 90951714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).