(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one

C33H68O7Si3 — CID 135027840

IUPAC(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@](C)(OC)C[C@@H](C)[C@@H](O[Si](C)(C)C)/C(C)=C/[C@]1(C)O[Si](C)(C)C
InChIInChI=1S/C33H68O7Si3/c1-19-28-33(9,40-42(14,15)16)22-24(3)29(39-41(11,12)13)23(2)21-32(8,36-10)27(34)20-26(25(4)30(35)37-28)38-43(17,18)31(5,6)7/h22-23,25-29,34H,19-21H2,1-18H3/b24-22+/t23-,25-,26+,27-,28-,29-,32-,33+/m1/s1
InChIKeyNJGBGOPWYQASLI-UCQYOYCASA-N
MW661.16 g/mol
LogP8.31
Rot. Bonds8

About (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one

(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one (PubChem CID 135027840) has the molecular formula C33H68O7Si3 and a molecular weight of 661.16 g/mol. Its IUPAC name is (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one.

Molecular Properties

Compound Name(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
PubChem CID135027840
Molecular FormulaC33H68O7Si3
Molecular Weight661.16 g/mol
Exact Mass660.43
IUPAC Name(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@](C)(OC)C[C@@H](C)[C@@H](O[Si](C)(C)C)/C(C)=C/[C@]1(C)O[Si](C)(C)C
InChIInChI=1S/C33H68O7Si3/c1-19-28-33(9,40-42(14,15)16)22-24(3)29(39-41(11,12)13)23(2)21-32(8,36-10)27(34)20-26(25(4)30(35)37-28)38-43(17,18)31(5,6)7/h22-23,25-29,34H,19-21H2,1-18H3/b24-22+/t23-,25-,26+,27-,28-,29-,32-,33+/m1/s1
InChIKeyNJGBGOPWYQASLI-UCQYOYCASA-N
XLogP8.31
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.16
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one with MolForge

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Related Compounds

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CID 5282200
Oxacyclooctacosa-17,21,23,25-pentaen-2-one, 4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-
CID 5358751
CID 60196306
CID 60196306
(17Z,19Z,21Z,23Z,25Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 21863091
Elizabethin
CID 6447602
4,6,8,10,12,14,15,16,27-Nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 266651
(3S,4S,6R,8R,10R,12R,14S,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyheptyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 168271364
(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-3-(3-methylbutyl)-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 168285482
14-Hydroxyfilipin
CID 118701617
(3S,4S,6R,8S,10R,12S,14S,15R,16S,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 139589209
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CID 139589267
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CID 139589269

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
The IUPAC name of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one (CID 135027840) is (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one.
What is the SMILES notation for (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
The canonical SMILES for (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@](C)(OC)C[C@@H](C)[C@@H](O[Si](C)(C)C)/C(C)=C/[C@]1(C)O[Si](C)(C)C.
What is the InChIKey of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
The InChIKey is NJGBGOPWYQASLI-UCQYOYCASA-N. The full InChI is InChI=1S/C33H68O7Si3/c1-19-28-33(9,40-42(14,15)16)22-24(3)29(39-41(11,12)13)23(2)21-32(8,36-10)27(34)20-26(25(4)30(35)37-28)38-43(17,18)31(5,6)7/h22-23,25-29,34H,19-21H2,1-18H3/b24-22+/t23-,25-,26+,27-,28-,29-,32-,33+/m1/s1.
What are the key properties of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one has a molecular weight of 661.16 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one is sourced from PubChem (CID 135027840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).