(1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde

C27H46O — CID 10461592

IUPAC(1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde
SMILES[2H]C[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@]12C=O
InChIInChI=1S/C27H46O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-27(17-28)20(4)12-15-26(27,6)24(21)13-14-25(22,23)5/h17-24H,7-16H2,1-6H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1/i4D
InChIKeyPDEVVQYNRCJMLN-GTWYYSCQSA-N
MW387.67 g/mol
LogP7.53
Rot. Bonds7

About (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde

(1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde (PubChem CID 10461592) has the molecular formula C27H46O and a molecular weight of 387.67 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde
PubChem CID10461592
Molecular FormulaC27H46O
Molecular Weight387.67 g/mol
Exact Mass387.36
IUPAC Name(1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde
SMILES[2H]C[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@]12C=O
InChIInChI=1S/C27H46O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-27(17-28)20(4)12-15-26(27,6)24(21)13-14-25(22,23)5/h17-24H,7-16H2,1-6H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1/i4D
InChIKeyPDEVVQYNRCJMLN-GTWYYSCQSA-N
XLogP7.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.67
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde with MolForge

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Related Compounds

(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol
CID 10740340
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(1S,2R,5R,7R,8S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 92526652
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 102381504
(3S,4S,5R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 99566110
(1S,2S,4S,7R,9R,12R,13S,16R,17R)-6,6-dichloro-2,7,17-trimethyl-16-[(2S)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-5-one
CID 99576090
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] formate
CID 14331625
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 143687353
(2S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 12724561

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde?
The IUPAC name of (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde (CID 10461592) is (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde.
What is the SMILES notation for (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde?
The canonical SMILES for (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde is [2H]C[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@]12C=O.
What is the InChIKey of (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde?
The InChIKey is PDEVVQYNRCJMLN-GTWYYSCQSA-N. The full InChI is InChI=1S/C27H46O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-27(17-28)20(4)12-15-26(27,6)24(21)13-14-25(22,23)5/h17-24H,7-16H2,1-6H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1/i4D.
What are the key properties of (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde?
(1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde has a molecular weight of 387.67 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10R,13S,14S)-13-(deuteriomethyl)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]tetracyclo[7.6.0.02,6.010,14]pentadecane-14-carbaldehyde is sourced from PubChem (CID 10461592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).