(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

C30H50O — CID 10764968

IUPAC(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
SMILES[2H]C(C)(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)C45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C)CC
InChIInChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,30?/m1/s1/i19D
InChIKeyAQOBCZGNYIDKIJ-WGHQHNRISA-N
MW427.74 g/mol
LogP8.14
Rot. Bonds6

About (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (PubChem CID 10764968) has the molecular formula C30H50O and a molecular weight of 427.74 g/mol. Its IUPAC name is (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

Molecular Properties

Compound Name(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
PubChem CID10764968
Molecular FormulaC30H50O
Molecular Weight427.74 g/mol
Exact Mass427.39
IUPAC Name(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
SMILES[2H]C(C)(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)C45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C)CC
InChIInChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,30?/m1/s1/i19D
InChIKeyAQOBCZGNYIDKIJ-WGHQHNRISA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-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

(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
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11732395
(E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol
CID 20831048
(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,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 101027069
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10905997
2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169312055
(E,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-methylhept-4-enoic acid
CID 23583065
(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
trimethylsilyl (E,3R,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]-2,3-dimethylhept-4-enoate
CID 102461254
(2R,7R,15R)-14-(5-ethyl-6-methylheptan-2-yl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 70671813

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The IUPAC name of (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (CID 10764968) is (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-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,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The canonical SMILES for (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is [2H]C(C)(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)C45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C)CC.
What is the InChIKey of (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The InChIKey is AQOBCZGNYIDKIJ-WGHQHNRISA-N. The full InChI is InChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,30?/m1/s1/i19D.
What are the key properties of (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane has a molecular weight of 427.74 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is sourced from PubChem (CID 10764968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).