(13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione

C30H29ClN2O9 — CID 10054253

IUPAC(13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione
SMILESCCC(C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC
InChIInChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1
InChIKeyLGOPVBMUGSRUOT-NLGWJYKOSA-N
MW597.02 g/mol
LogP3.43
Rot. Bonds3

About (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione

(13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione (PubChem CID 10054253) has the molecular formula C30H29ClN2O9 and a molecular weight of 597.02 g/mol. Its IUPAC name is (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione.

Molecular Properties

Compound Name(13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione
PubChem CID10054253
Molecular FormulaC30H29ClN2O9
Molecular Weight597.02 g/mol
Exact Mass596.16
IUPAC Name(13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione
SMILESCCC(C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC
InChIInChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1
InChIKeyLGOPVBMUGSRUOT-NLGWJYKOSA-N
XLogP3.43
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione?
The IUPAC name of (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione (CID 10054253) is (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione.
What is the SMILES notation for (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione?
The canonical SMILES for (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione is CCC(C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC.
What is the InChIKey of (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione?
The InChIKey is LGOPVBMUGSRUOT-NLGWJYKOSA-N. The full InChI is InChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1.
What are the key properties of (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione?
(13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione has a molecular weight of 597.02 g/mol, XLogP of 3.43, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione is sourced from PubChem (CID 10054253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).