(1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol

C31H50O3 — CID 91108694

IUPAC(1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol
SMILESC=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC6(OC)O[C@@]6(O)C(C)(C)C5CC[C@]43C)[C@@H]2C1C
InChIInChI=1S/C31H50O3/c1-19-12-14-26(5)16-17-28(7)21(24(26)20(19)2)10-11-23-27(6)18-30(33-9)31(32,34-30)25(3,4)22(27)13-15-29(23,28)8/h20-24,32H,1,10-18H2,2-9H3/t20?,21-,22?,23-,24+,26-,27+,28-,29-,30?,31+/m1/s1
InChIKeyKMEBZHFLCUQUID-RYDHVSKISA-N
MW470.74 g/mol
LogP7.34
Rot. Bonds1

About (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol

(1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol (PubChem CID 91108694) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol.

Molecular Properties

Compound Name(1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol
PubChem CID91108694
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol
SMILESC=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC6(OC)O[C@@]6(O)C(C)(C)C5CC[C@]43C)[C@@H]2C1C
InChIInChI=1S/C31H50O3/c1-19-12-14-26(5)16-17-28(7)21(24(26)20(19)2)10-11-23-27(6)18-30(33-9)31(32,34-30)25(3,4)22(27)13-15-29(23,28)8/h20-24,32H,1,10-18H2,2-9H3/t20?,21-,22?,23-,24+,26-,27+,28-,29-,30?,31+/m1/s1
InChIKeyKMEBZHFLCUQUID-RYDHVSKISA-N
XLogP7.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6aR,6bR,8aR,12R,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 53372666
(3S,4aR,6aR,6aR,6bR,8aR,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 15560344
[(3R,4aR,6aS,6aR,6bR,8aS,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
CID 162971155
(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate
CID 163092048
[(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate
CID 91233497
(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol;(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 118130090
(4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-13-ol
CID 11796713
(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 162917473
(4aR,6aR,6aR,6bR,8aS,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,4a,5,6,6a,7,9,10,12,12a,13,14,14a-tetradecahydropicene-3,8-dione
CID 22215821
5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 91207062
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 143591175

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol?
The IUPAC name of (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol (CID 91108694) is (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol.
What is the SMILES notation for (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol?
The canonical SMILES for (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol is C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC6(OC)O[C@@]6(O)C(C)(C)C5CC[C@]43C)[C@@H]2C1C.
What is the InChIKey of (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol?
The InChIKey is KMEBZHFLCUQUID-RYDHVSKISA-N. The full InChI is InChI=1S/C31H50O3/c1-19-12-14-26(5)16-17-28(7)21(24(26)20(19)2)10-11-23-27(6)18-30(33-9)31(32,34-30)25(3,4)22(27)13-15-29(23,28)8/h20-24,32H,1,10-18H2,2-9H3/t20?,21-,22?,23-,24+,26-,27+,28-,29-,30?,31+/m1/s1.
What are the key properties of (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol?
(1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol has a molecular weight of 470.74 g/mol, XLogP of 7.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol is sourced from PubChem (CID 91108694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).