(1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

C32H52O6Si — CID 140815421

IUPAC(1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESC=CC[C@@H]1C(C)[C@@H](O)[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC)C(=O)O[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)[C@@]24O[C@H]31
InChIInChI=1S/C32H52O6Si/c1-12-13-23-20(4)27(33)26-24-15-14-22-17-25(35-9)30(34)36-28(21(5)38-39(10,11)31(6,7)8)18(2)16-19(3)32(22,26)37-29(23)24/h12,14-16,18,20-29,33H,1,13,17H2,2-11H3/b19-16+/t18-,20?,21-,22-,23-,24-,25+,26+,27-,28+,29+,32+/m1/s1
InChIKeyNEQPWKMERUWHFT-DLXIPMNESA-N
MW560.85 g/mol
LogP6.07
Rot. Bonds6

About (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

(1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (PubChem CID 140815421) has the molecular formula C32H52O6Si and a molecular weight of 560.85 g/mol. Its IUPAC name is (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.

Molecular Properties

Compound Name(1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
PubChem CID140815421
Molecular FormulaC32H52O6Si
Molecular Weight560.85 g/mol
Exact Mass560.35
IUPAC Name(1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESC=CC[C@@H]1C(C)[C@@H](O)[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC)C(=O)O[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)[C@@]24O[C@H]31
InChIInChI=1S/C32H52O6Si/c1-12-13-23-20(4)27(33)26-24-15-14-22-17-25(35-9)30(34)36-28(21(5)38-39(10,11)31(6,7)8)18(2)16-19(3)32(22,26)37-29(23)24/h12,14-16,18,20-29,33H,1,13,17H2,2-11H3/b19-16+/t18-,20?,21-,22-,23-,24-,25+,26+,27-,28+,29+,32+/m1/s1
InChIKeyNEQPWKMERUWHFT-DLXIPMNESA-N
XLogP6.07
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The IUPAC name of (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (CID 140815421) is (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.
What is the SMILES notation for (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The canonical SMILES for (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is C=CC[C@@H]1C(C)[C@@H](O)[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC)C(=O)O[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)[C@@]24O[C@H]31.
What is the InChIKey of (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The InChIKey is NEQPWKMERUWHFT-DLXIPMNESA-N. The full InChI is InChI=1S/C32H52O6Si/c1-12-13-23-20(4)27(33)26-24-15-14-22-17-25(35-9)30(34)36-28(21(5)38-39(10,11)31(6,7)8)18(2)16-19(3)32(22,26)37-29(23)24/h12,14-16,18,20-29,33H,1,13,17H2,2-11H3/b19-16+/t18-,20?,21-,22-,23-,24-,25+,26+,27-,28+,29+,32+/m1/s1.
What are the key properties of (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
(1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one has a molecular weight of 560.85 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R,7S,8R,11S,13S,16S,17R,18E)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is sourced from PubChem (CID 140815421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).