12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione

C42H49NO11S2 — CID 161165213

About 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione

12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione (PubChem CID 161165213) has the molecular formula C42H49NO11S2 and a molecular weight of 807.98 g/mol. Its IUPAC name is 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione.

Molecular Properties

• Compound Name: 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione
• PubChem CID: 161165213
• Molecular Formula: C42H49NO11S2
• Molecular Weight: 807.98 g/mol
• Exact Mass: 807.27
• IUPAC Name: 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(NCCSCCOCCO)c5c(=O)c(CCCSCCOCCO)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C42H49NO11S2/c1-22-17-27-26(5-4-13-55-15-11-53-9-7-44)40(50)34-28(43-6-14-56-16-12-54-10-8-45)18-24(20-46)31-32-25(21-47)19-29(49)35-37(32)38(33(27)36(31)34)39(30(22)23(2)48)42(52-3)41(35)51/h17-19,30,43-47,51H,4-16,20-21H2,1-3H3
• InChIKey: HNNITDIOMJYPSJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.98
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione?

The IUPAC name of 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione (CID 161165213) is 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione.

What is the SMILES notation for 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione?

The canonical SMILES for 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(NCCSCCOCCO)c5c(=O)c(CCCSCCOCCO)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.

What is the InChIKey of 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione?

The InChIKey is HNNITDIOMJYPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49NO11S2/c1-22-17-27-26(5-4-13-55-15-11-53-9-7-44)40(50)34-28(43-6-14-56-16-12-54-10-8-45)18-24(20-46)31-32-25(21-47)19-29(49)35-37(32)38(33(27)36(31)34)39(30(22)23(2)48)42(52-3)41(35)51/h17-19,30,43-47,51H,4-16,20-21H2,1-3H3.

What are the key properties of 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione?

12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione has a molecular weight of 807.98 g/mol, XLogP of 4.51, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-acetyl-9-hydroxy-19-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethylamino]-16-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]propyl]-5,21-bis(hydroxymethyl)-10-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione is sourced from PubChem (CID 161165213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).