(1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

About (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 167335962) has the molecular formula C45H49ClN2O7Si and a molecular weight of 793.43 g/mol. Its IUPAC name is (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

Compound Name	(1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
PubChem CID	167335962
Molecular Formula	C45H49ClN2O7Si
Molecular Weight	793.43 g/mol
Exact Mass	792.30
IUPAC Name	(1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILES	C=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(OCc5ccccc5)ccc(Cl)c4C[C@H]3C[C@@H]12
InChI	InChI=1S/C45H49ClN2O7Si/c1-8-22-48(23-9-2)38-32-25-30-24-31-33(46)20-21-34(52-26-28-16-12-10-13-17-28)36(31)39(49)35(30)41(50)45(32,55-56(6,7)44(3,4)5)42(51)37-40(38)54-47-43(37)53-27-29-18-14-11-15-19-29/h8-21,30,32,38,49H,1-2,22-27H2,3-7H3/t30-,32-,38-,45-/m0/s1
InChIKey	XPZCVVBWFYAJEM-TXUXSSIZSA-N
XLogP	9.89
TPSA	111.33 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.43
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 167335962) is (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

What is the SMILES notation for (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The canonical SMILES for (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is C=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(OCc5ccccc5)ccc(Cl)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The InChIKey is XPZCVVBWFYAJEM-TXUXSSIZSA-N. The full InChI is InChI=1S/C45H49ClN2O7Si/c1-8-22-48(23-9-2)38-32-25-30-24-31-33(46)20-21-34(52-26-28-16-12-10-13-17-28)36(31)39(49)35(30)41(50)45(32,55-56(6,7)44(3,4)5)42(51)37-40(38)54-47-43(37)53-27-29-18-14-11-15-19-29/h8-21,30,32,38,49H,1-2,22-27H2,3-7H3/t30-,32-,38-,45-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

(1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 793.43 g/mol, XLogP of 9.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 167335962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).