(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

C30H49BrO — CID 25089479

IUPAC(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
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H]4[C@@H](C(C)C)[C@@]4(C)Br)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C30H49BrO/c1-17(2)26-24(29(26,6)31)14-18(3)21-8-9-22-20-15-25(32-7)30-16-19(30)10-13-28(30,5)23(20)11-12-27(21,22)4/h17-26H,8-16H2,1-7H3/t18-,19-,20+,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1
InChIKeyVDWUWBIKUKKBLP-AMOOFQIXSA-N
MW505.63 g/mol
LogP8.35
Rot. Bonds5

About (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

(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 (PubChem CID 25089479) has the molecular formula C30H49BrO and a molecular weight of 505.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25089479
Molecular FormulaC30H49BrO
Molecular Weight505.63 g/mol
Exact Mass504.30
IUPAC Name(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
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H]4[C@@H](C(C)C)[C@@]4(C)Br)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C30H49BrO/c1-17(2)26-24(29(26,6)31)14-18(3)21-8-9-22-20-15-25(32-7)30-16-19(30)10-13-28(30,5)23(20)11-12-27(21,22)4/h17-26H,8-16H2,1-7H3/t18-,19-,20+,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1
InChIKeyVDWUWBIKUKKBLP-AMOOFQIXSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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
[(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
(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,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11111792
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H]4[C@@H](C(C)C)[C@@]4(C)Br)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.
What is the InChIKey of (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?
The InChIKey is VDWUWBIKUKKBLP-AMOOFQIXSA-N. The full InChI is InChI=1S/C30H49BrO/c1-17(2)26-24(29(26,6)31)14-18(3)21-8-9-22-20-15-25(32-7)30-16-19(30)10-13-28(30,5)23(20)11-12-27(21,22)4/h17-26H,8-16H2,1-7H3/t18-,19-,20+,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.63 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25089479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).