benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate

C50H77NO9S — CID 123896807

IUPACbenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(CCCC2)CCOS1(=O)=O.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](O)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C38H56O4.C12H21NO5S/c1-24(2)26(4)34(5)18-19-36(7)28-14-15-30-35(6)22-41-23-38(30,20-25(3)32(35)39)29(28)16-17-37(36,8)31(34)33(40)42-21-27-12-10-9-11-13-27;1-11(2,3)18-10(14)13-12(6-4-5-7-12)8-9-17-19(13,15)16/h9-13,16,24-26,28,30-32,39H,14-15,17-23H2,1-8H3;4-9H2,1-3H3/t25-,26-,28+,30+,31-,32+,34-,35+,36-,37+,38+;/m1./s1
InChIKeyGIZJKISPBOMNFB-ZEVWHXGDSA-N
MW868.23 g/mol
LogP10.43
Rot. Bonds5

About benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate (PubChem CID 123896807) has the molecular formula C50H77NO9S and a molecular weight of 868.23 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate
PubChem CID123896807
Molecular FormulaC50H77NO9S
Molecular Weight868.23 g/mol
Exact Mass867.53
IUPAC Namebenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(CCCC2)CCOS1(=O)=O.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](O)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C38H56O4.C12H21NO5S/c1-24(2)26(4)34(5)18-19-36(7)28-14-15-30-35(6)22-41-23-38(30,20-25(3)32(35)39)29(28)16-17-37(36,8)31(34)33(40)42-21-27-12-10-9-11-13-27;1-11(2,3)18-10(14)13-12(6-4-5-7-12)8-9-17-19(13,15)16/h9-13,16,24-26,28,30-32,39H,14-15,17-23H2,1-8H3;4-9H2,1-3H3/t25-,26-,28+,30+,31-,32+,34-,35+,36-,37+,38+;/m1./s1
InChIKeyGIZJKISPBOMNFB-ZEVWHXGDSA-N
XLogP10.43
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.23
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate with MolForge

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Related Compounds

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
CID 68235396

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate?
The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate (CID 123896807) is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate is CC(C)(C)OC(=O)N1C2(CCCC2)CCOS1(=O)=O.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](O)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate?
The InChIKey is GIZJKISPBOMNFB-ZEVWHXGDSA-N. The full InChI is InChI=1S/C38H56O4.C12H21NO5S/c1-24(2)26(4)34(5)18-19-36(7)28-14-15-30-35(6)22-41-23-38(30,20-25(3)32(35)39)29(28)16-17-37(36,8)31(34)33(40)42-21-27-12-10-9-11-13-27;1-11(2,3)18-10(14)13-12(6-4-5-7-12)8-9-17-19(13,15)16/h9-13,16,24-26,28,30-32,39H,14-15,17-23H2,1-8H3;4-9H2,1-3H3/t25-,26-,28+,30+,31-,32+,34-,35+,36-,37+,38+;/m1./s1.
What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate?
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate has a molecular weight of 868.23 g/mol, XLogP of 10.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 123896807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).