(7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione

C29H27NO10 — CID 20834269

About (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione

(7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione (PubChem CID 20834269) has the molecular formula C29H27NO10 and a molecular weight of 549.53 g/mol. Its IUPAC name is (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione.

Molecular Properties

• Compound Name: (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
• PubChem CID: 20834269
• Molecular Formula: C29H27NO10
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.16
• IUPAC Name: (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
• SMILES: CCc1cc2c3c4c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc5c(c(=O)c2c1O)[C@@H](O)CC[C@@H]5O)C[C@H]4OCO3
• InChI: InChI=1S/C29H27NO10/c1-4-10-7-11-17(29(36)30(10)2)23(34)20-16-12(8-15-19(20)25(11)39-9-38-15)26(37-3)28-21(22(16)33)24(35)18-13(31)5-6-14(32)27(18)40-28/h7,13-15,31-34H,4-6,8-9H2,1-3H3/t13-,14-,15+/m0/s1
• InChIKey: SLGIZIDCEVQLHR-SOUVJXGZSA-N
• XLogP: 3.12
• TPSA: 160.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione?

The IUPAC name of (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione (CID 20834269) is (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione.

What is the SMILES notation for (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione?

The canonical SMILES for (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione is CCc1cc2c3c4c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc5c(c(=O)c2c1O)[C@@H](O)CC[C@@H]5O)C[C@H]4OCO3.

What is the InChIKey of (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione?

The InChIKey is SLGIZIDCEVQLHR-SOUVJXGZSA-N. The full InChI is InChI=1S/C29H27NO10/c1-4-10-7-11-17(29(36)30(10)2)23(34)20-16-12(8-15-19(20)25(11)39-9-38-15)26(37-3)28-21(22(16)33)24(35)18-13(31)5-6-14(32)27(18)40-28/h7,13-15,31-34H,4-6,8-9H2,1-3H3/t13-,14-,15+/m0/s1.

What are the key properties of (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione?

(7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione has a molecular weight of 549.53 g/mol, XLogP of 3.12, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,17R)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione is sourced from PubChem (CID 20834269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).