trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde

C29H46O2 — CID 25087808

IUPACtrans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H]4[C@H](C=O)C4(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C29H46O2/c1-17(13-23-24(16-30)26(23,2)3)20-7-8-21-19-14-25(31-6)29-15-18(29)9-12-28(29,5)22(19)10-11-27(20,21)4/h16-25H,7-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,27-,28-,29+/m1/s1
InChIKeyKOBBSICGBFAPJH-BOOVGGIDSA-N
MW426.69 g/mol
LogP6.77
Rot. Bonds5

About trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde

trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde (PubChem CID 25087808) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde
PubChem CID25087808
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Nametrans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H]4[C@H](C=O)C4(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C29H46O2/c1-17(13-23-24(16-30)26(23,2)3)20-7-8-21-19-14-25(31-6)29-15-18(29)9-12-28(29,5)22(19)10-11-27(20,21)4/h16-25H,7-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,27-,28-,29+/m1/s1
InChIKeyKOBBSICGBFAPJH-BOOVGGIDSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-1-[(1S,3R)-3-ethenyl-2,2-dimethylcyclopropyl]propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 25087810
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(2R)-1-[(1S,2S,3R)-2-bromo-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 25089479
(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068
(1S,2R,5R,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-iodopropan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11070488
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
(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
[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576105
[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576103
(4R)-4-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentan-1-ol
CID 22841273
14-(5,6-dimethylheptan-2-yl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 72802826
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
(2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptanoic acid
CID 23583066

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde (CID 25087808) is trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H]4[C@H](C=O)C4(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.
What is the InChIKey of trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
The InChIKey is KOBBSICGBFAPJH-BOOVGGIDSA-N. The full InChI is InChI=1S/C29H46O2/c1-17(13-23-24(16-30)26(23,2)3)20-7-8-21-19-14-25(31-6)29-15-18(29)9-12-28(29,5)22(19)10-11-27(20,21)4/h16-25H,7-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,27-,28-,29+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde?
trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde has a molecular weight of 426.69 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-2,2-dimethylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 25087808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).