(1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one

C31H50O3 — CID 101316867

IUPAC(1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H]([C@]5(C)CC[C@](C)(C(C)C)O5)CC[C@]42C)OC(=O)CC[C@]31C
InChIInChI=1S/C31H50O3/c1-19(2)21-10-15-29(7)26-24(33-25(32)12-13-27(21,26)5)18-23-22(11-14-28(23,29)6)31(9)17-16-30(8,34-31)20(3)4/h20-24,26H,1,10-18H2,2-9H3/t21-,22-,23+,24+,26+,27-,28+,29+,30+,31-/m0/s1
InChIKeyWCTXMXRKCIJXTQ-DTRPASCXSA-N
MW470.74 g/mol
LogP7.73
Rot. Bonds3

About (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one

(1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one (PubChem CID 101316867) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one.

Molecular Properties

Compound Name(1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one
PubChem CID101316867
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H]([C@]5(C)CC[C@](C)(C(C)C)O5)CC[C@]42C)OC(=O)CC[C@]31C
InChIInChI=1S/C31H50O3/c1-19(2)21-10-15-29(7)26-24(33-25(32)12-13-27(21,26)5)18-23-22(11-14-28(23,29)6)31(9)17-16-30(8,34-31)20(3)4/h20-24,26H,1,10-18H2,2-9H3/t21-,22-,23+,24+,26+,27-,28+,29+,30+,31-/m0/s1
InChIKeyWCTXMXRKCIJXTQ-DTRPASCXSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one?
The IUPAC name of (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one (CID 101316867) is (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one.
What is the SMILES notation for (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one?
The canonical SMILES for (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one is C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H]([C@]5(C)CC[C@](C)(C(C)C)O5)CC[C@]42C)OC(=O)CC[C@]31C.
What is the InChIKey of (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one?
The InChIKey is WCTXMXRKCIJXTQ-DTRPASCXSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(2)21-10-15-29(7)26-24(33-25(32)12-13-27(21,26)5)18-23-22(11-14-28(23,29)6)31(9)17-16-30(8,34-31)20(3)4/h20-24,26H,1,10-18H2,2-9H3/t21-,22-,23+,24+,26+,27-,28+,29+,30+,31-/m0/s1.
What are the key properties of (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one?
(1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one has a molecular weight of 470.74 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,10R,12R,13S,16R,17R)-13-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one is sourced from PubChem (CID 101316867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).