2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde

C22H34O — CID 171642735

IUPAC2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde
SMILESCC1CC[C@@H]2C3CC[C@]4(C)C(CC=O)[C@H]5CC5C4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C22H34O/c1-13-3-5-15-14(11-13)4-6-17-16(15)7-9-22(2)20(8-10-23)18-12-19(18)21(17)22/h10,13-21H,3-9,11-12H2,1-2H3/t13?,14-,15+,16?,17-,18+,19?,20?,21?,22-/m1/s1
InChIKeyXPPILYWQOFAQIW-KAXAUSNDSA-N
MW314.51 g/mol
LogP5.34
Rot. Bonds2

About 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde

2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde (PubChem CID 171642735) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde
PubChem CID171642735
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde
SMILESCC1CC[C@@H]2C3CC[C@]4(C)C(CC=O)[C@H]5CC5C4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C22H34O/c1-13-3-5-15-14(11-13)4-6-17-16(15)7-9-22(2)20(8-10-23)18-12-19(18)21(17)22/h10,13-21H,3-9,11-12H2,1-2H3/t13?,14-,15+,16?,17-,18+,19?,20?,21?,22-/m1/s1
InChIKeyXPPILYWQOFAQIW-KAXAUSNDSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3R,5S,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanol
CID 171643095
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 139407759
3,13,16-trimethyl-17-prop-2-enyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642748
N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide
CID 167106524
(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145065439
1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(methoxymethylamino)ethanone
CID 154649669
2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 167106358
(5R,8R,9R,10S,13S,14S,17E)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane
CID 144732752
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134180028
ethane;(17Z)-17-ethylidene-3,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142612946
3-(dimethylamino)-1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 154969108

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde?
The IUPAC name of 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde (CID 171642735) is 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde?
The canonical SMILES for 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde is CC1CC[C@@H]2C3CC[C@]4(C)C(CC=O)[C@H]5CC5C4[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde?
The InChIKey is XPPILYWQOFAQIW-KAXAUSNDSA-N. The full InChI is InChI=1S/C22H34O/c1-13-3-5-15-14(11-13)4-6-17-16(15)7-9-22(2)20(8-10-23)18-12-19(18)21(17)22/h10,13-21H,3-9,11-12H2,1-2H3/t13?,14-,15+,16?,17-,18+,19?,20?,21?,22-/m1/s1.
What are the key properties of 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde?
2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde has a molecular weight of 314.51 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde is sourced from PubChem (CID 171642735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).