(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione

C47H58N2O10Si — CID 123860595

IUPAC(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
SMILESCC(C)Oc1c(C(CO)CO)cc(OCc2ccccc2)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1C2=O
InChIInChI=1S/C47H58N2O10Si/c1-27(2)57-41-32(31(23-50)24-51)22-35(55-25-28-16-12-10-13-17-28)37-33(41)20-30-21-34-39(49(6)7)42-38(45(48-58-42)56-26-29-18-14-11-15-19-29)44(54)47(34,43(53)36(30)40(37)52)59-60(8,9)46(3,4)5/h10-19,22,27,30-31,34,36,39,50-51H,20-21,23-26H2,1-9H3/t30-,34-,36?,39-,47-/m0/s1
InChIKeyQZFVEJWCORTZSZ-DCVCZZNESA-N
MW839.07 g/mol
LogP7.51
Rot. Bonds14

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione (PubChem CID 123860595) has the molecular formula C47H58N2O10Si and a molecular weight of 839.07 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione.

Molecular Properties

Compound Name(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
PubChem CID123860595
Molecular FormulaC47H58N2O10Si
Molecular Weight839.07 g/mol
Exact Mass838.39
IUPAC Name(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
SMILESCC(C)Oc1c(C(CO)CO)cc(OCc2ccccc2)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1C2=O
InChIInChI=1S/C47H58N2O10Si/c1-27(2)57-41-32(31(23-50)24-51)22-35(55-25-28-16-12-10-13-17-28)37-33(41)20-30-21-34-39(49(6)7)42-38(45(48-58-42)56-26-29-18-14-11-15-19-29)44(54)47(34,43(53)36(30)40(37)52)59-60(8,9)46(3,4)5/h10-19,22,27,30-31,34,36,39,50-51H,20-21,23-26H2,1-9H3/t30-,34-,36?,39-,47-/m0/s1
InChIKeyQZFVEJWCORTZSZ-DCVCZZNESA-N
XLogP7.51
TPSA157.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.07
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione (CID 123860595) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione.
What is the SMILES notation for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The canonical SMILES for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione is CC(C)Oc1c(C(CO)CO)cc(OCc2ccccc2)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1C2=O.
What is the InChIKey of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The InChIKey is QZFVEJWCORTZSZ-DCVCZZNESA-N. The full InChI is InChI=1S/C47H58N2O10Si/c1-27(2)57-41-32(31(23-50)24-51)22-35(55-25-28-16-12-10-13-17-28)37-33(41)20-30-21-34-39(49(6)7)42-38(45(48-58-42)56-26-29-18-14-11-15-19-29)44(54)47(34,43(53)36(30)40(37)52)59-60(8,9)46(3,4)5/h10-19,22,27,30-31,34,36,39,50-51H,20-21,23-26H2,1-9H3/t30-,34-,36?,39-,47-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione has a molecular weight of 839.07 g/mol, XLogP of 7.51, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione is sourced from PubChem (CID 123860595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).