(1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane

C30H48O — CID 163036908

IUPAC(1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane
SMILESC=C1[C@H]2CC[C@]3(O2)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H48O/c1-19(2)21-9-10-23-25(21,4)15-16-28(7)24-12-13-26(5)20(3)22-11-14-30(26,31-22)29(24,8)18-17-27(23,28)6/h19,21-24H,3,9-18H2,1-2,4-8H3/t21-,22-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
InChIKeyXOBFLGLRWURRDQ-RZBGFTHWSA-N
MW424.71 g/mol
LogP8.19
Rot. Bonds1

About (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane

(1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane (PubChem CID 163036908) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane.

Molecular Properties

Compound Name(1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane
PubChem CID163036908
Molecular FormulaC30H48O
Molecular Weight424.71 g/mol
Exact Mass424.37
IUPAC Name(1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane
SMILESC=C1[C@H]2CC[C@]3(O2)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H48O/c1-19(2)21-9-10-23-25(21,4)15-16-28(7)24-12-13-26(5)20(3)22-11-14-30(26,31-22)29(24,8)18-17-27(23,28)6/h19,21-24H,3,9-18H2,1-2,4-8H3/t21-,22-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
InChIKeyXOBFLGLRWURRDQ-RZBGFTHWSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane with MolForge

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Related Compounds

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CID 162945646
3-[(4S,5S,8S,9R,10S,13R,14R,17R)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
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(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
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(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol
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[(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 71307340
[(3S,5aR,7aR,9S,11aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91746812
(3R,3aR,5aR,5bS,6R,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-ol
CID 162880653
14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one
CID 78200701

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane?
The IUPAC name of (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane (CID 163036908) is (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane.
What is the SMILES notation for (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane?
The canonical SMILES for (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane is C=C1[C@H]2CC[C@]3(O2)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C.
What is the InChIKey of (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane?
The InChIKey is XOBFLGLRWURRDQ-RZBGFTHWSA-N. The full InChI is InChI=1S/C30H48O/c1-19(2)21-9-10-23-25(21,4)15-16-28(7)24-12-13-26(5)20(3)22-11-14-30(26,31-22)29(24,8)18-17-27(23,28)6/h19,21-24H,3,9-18H2,1-2,4-8H3/t21-,22-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1.
What are the key properties of (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane?
(1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane has a molecular weight of 424.71 g/mol, XLogP of 8.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane is sourced from PubChem (CID 163036908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).