(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol

C27H42O3Si — CID 159055197

IUPAC(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol
SMILESCCC1Cc2cc(OC)ccc2C2CC[C@@]3(C)C(C[C@H]4C[C@H](O)C[C@]43O[Si](C)(C)C)C12
InChIInChI=1S/C27H42O3Si/c1-7-17-12-18-13-21(29-3)8-9-22(18)23-10-11-26(2)24(25(17)23)15-19-14-20(28)16-27(19,26)30-31(4,5)6/h8-9,13,17,19-20,23-25,28H,7,10-12,14-16H2,1-6H3/t17?,19-,20+,23?,24?,25?,26+,27+/m1/s1
InChIKeyZSPIZXDCKPKIMW-XZHMUIMSSA-N
MW442.72 g/mol
LogP6.16
Rot. Bonds4

About (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol

(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol (PubChem CID 159055197) has the molecular formula C27H42O3Si and a molecular weight of 442.72 g/mol. Its IUPAC name is (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol.

Molecular Properties

Compound Name(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol
PubChem CID159055197
Molecular FormulaC27H42O3Si
Molecular Weight442.72 g/mol
Exact Mass442.29
IUPAC Name(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol
SMILESCCC1Cc2cc(OC)ccc2C2CC[C@@]3(C)C(C[C@H]4C[C@H](O)C[C@]43O[Si](C)(C)C)C12
InChIInChI=1S/C27H42O3Si/c1-7-17-12-18-13-21(29-3)8-9-22(18)23-10-11-26(2)24(25(17)23)15-19-14-20(28)16-27(19,26)30-31(4,5)6/h8-9,13,17,19-20,23-25,28H,7,10-12,14-16H2,1-6H3/t17?,19-,20+,23?,24?,25?,26+,27+/m1/s1
InChIKeyZSPIZXDCKPKIMW-XZHMUIMSSA-N
XLogP6.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol with MolForge

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Related Compounds

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CID 68822952
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(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
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Frequently Asked Questions

What is the IUPAC name of (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol?
The IUPAC name of (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol (CID 159055197) is (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol.
What is the SMILES notation for (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol?
The canonical SMILES for (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol is CCC1Cc2cc(OC)ccc2C2CC[C@@]3(C)C(C[C@H]4C[C@H](O)C[C@]43O[Si](C)(C)C)C12.
What is the InChIKey of (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol?
The InChIKey is ZSPIZXDCKPKIMW-XZHMUIMSSA-N. The full InChI is InChI=1S/C27H42O3Si/c1-7-17-12-18-13-21(29-3)8-9-22(18)23-10-11-26(2)24(25(17)23)15-19-14-20(28)16-27(19,26)30-31(4,5)6/h8-9,13,17,19-20,23-25,28H,7,10-12,14-16H2,1-6H3/t17?,19-,20+,23?,24?,25?,26+,27+/m1/s1.
What are the key properties of (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol?
(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol has a molecular weight of 442.72 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol is sourced from PubChem (CID 159055197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).