(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

C49H88O11Si — CID 10795751

IUPAC(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCO[C@H]([C@H](C)CCO)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C49H88O11Si/c1-31-20-23-40(60-61(15,16)49(8,9)10)28-38-18-17-19-39(58-38)29-42(54-11)35(5)43(55-12)30-44(56-13)36(6)48(59-45(52)25-21-31)37(7)46(53)32(2)22-24-41(51)34(4)47(57-14)33(3)26-27-50/h17-18,20-21,25,32-40,42-44,46-48,50,53H,19,22-24,26-30H2,1-16H3/b25-21+,31-20+/t32-,33+,34-,35+,36-,37-,38-,39-,40-,42-,43-,44+,46-,47+,48-/m0/s1
InChIKeyBNTPNHKSOSSCCB-NUUASQJESA-N
MW881.32 g/mol
LogP9.05
Rot. Bonds17

About (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (PubChem CID 10795751) has the molecular formula C49H88O11Si and a molecular weight of 881.32 g/mol. Its IUPAC name is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.

Molecular Properties

Compound Name(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
PubChem CID10795751
Molecular FormulaC49H88O11Si
Molecular Weight881.32 g/mol
Exact Mass880.61
IUPAC Name(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCO[C@H]([C@H](C)CCO)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C49H88O11Si/c1-31-20-23-40(60-61(15,16)49(8,9)10)28-38-18-17-19-39(58-38)29-42(54-11)35(5)43(55-12)30-44(56-13)36(6)48(59-45(52)25-21-31)37(7)46(53)32(2)22-24-41(51)34(4)47(57-14)33(3)26-27-50/h17-18,20-21,25,32-40,42-44,46-48,50,53H,19,22-24,26-30H2,1-16H3/b25-21+,31-20+/t32-,33+,34-,35+,36-,37-,38-,39-,40-,42-,43-,44+,46-,47+,48-/m0/s1
InChIKeyBNTPNHKSOSSCCB-NUUASQJESA-N
XLogP9.05
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.32
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The IUPAC name of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (CID 10795751) is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.
What is the SMILES notation for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The canonical SMILES for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is CO[C@H]([C@H](C)CCO)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2.
What is the InChIKey of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The InChIKey is BNTPNHKSOSSCCB-NUUASQJESA-N. The full InChI is InChI=1S/C49H88O11Si/c1-31-20-23-40(60-61(15,16)49(8,9)10)28-38-18-17-19-39(58-38)29-42(54-11)35(5)43(55-12)30-44(56-13)36(6)48(59-45(52)25-21-31)37(7)46(53)32(2)22-24-41(51)34(4)47(57-14)33(3)26-27-50/h17-18,20-21,25,32-40,42-44,46-48,50,53H,19,22-24,26-30H2,1-16H3/b25-21+,31-20+/t32-,33+,34-,35+,36-,37-,38-,39-,40-,42-,43-,44+,46-,47+,48-/m0/s1.
What are the key properties of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one has a molecular weight of 881.32 g/mol, XLogP of 9.05, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3,12-dihydroxy-9-methoxy-4,8,10-trimethyl-7-oxododecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is sourced from PubChem (CID 10795751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).