14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione

C52H67N3O11 — CID 161078812

IUPAC14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione
SMILESCOCCOCCN1CCC(CCc2c(O)c3c(=O)cc(CO)c4c5c(CO)cc(NCC6CCN(CCOCCCO)CC6)c6c(=O)c(OC)c7c(c(c2C=C(C)C7C(C)=O)c34)c65)CC1
InChIInChI=1S/C52H67N3O11/c1-30-24-37-36(7-6-32-8-12-54(13-9-32)17-21-66-23-22-63-3)50(61)45-39(60)26-35(29-58)42-41-34(28-57)25-38(53-27-33-10-14-55(15-11-33)16-20-65-19-5-18-56)44-47(41)48(43(37)46(42)45)49(40(30)31(2)59)52(64-4)51(44)62/h24-26,32-33,40,53,56-58,61H,5-23,27-29H2,1-4H3
InChIKeyGAHUSYNVYSGOHO-UHFFFAOYSA-N
MW910.12 g/mol
LogP5.51
Rot. Bonds22

About 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione

14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione (PubChem CID 161078812) has the molecular formula C52H67N3O11 and a molecular weight of 910.12 g/mol. Its IUPAC name is 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione.

Molecular Properties

Compound Name14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione
PubChem CID161078812
Molecular FormulaC52H67N3O11
Molecular Weight910.12 g/mol
Exact Mass909.48
IUPAC Name14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione
SMILESCOCCOCCN1CCC(CCc2c(O)c3c(=O)cc(CO)c4c5c(CO)cc(NCC6CCN(CCOCCCO)CC6)c6c(=O)c(OC)c7c(c(c2C=C(C)C7C(C)=O)c34)c65)CC1
InChIInChI=1S/C52H67N3O11/c1-30-24-37-36(7-6-32-8-12-54(13-9-32)17-21-66-23-22-63-3)50(61)45-39(60)26-35(29-58)42-41-34(28-57)25-38(53-27-33-10-14-55(15-11-33)16-20-65-19-5-18-56)44-47(41)48(43(37)46(42)45)49(40(30)31(2)59)52(64-4)51(44)62/h24-26,32-33,40,53,56-58,61H,5-23,27-29H2,1-4H3
InChIKeyGAHUSYNVYSGOHO-UHFFFAOYSA-N
XLogP5.51
TPSA187.56 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.12
LogP ≤ 55.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

Analyze 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?
The IUPAC name of 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione (CID 161078812) is 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione.
What is the SMILES notation for 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?
The canonical SMILES for 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione is COCCOCCN1CCC(CCc2c(O)c3c(=O)cc(CO)c4c5c(CO)cc(NCC6CCN(CCOCCCO)CC6)c6c(=O)c(OC)c7c(c(c2C=C(C)C7C(C)=O)c34)c65)CC1.
What is the InChIKey of 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?
The InChIKey is GAHUSYNVYSGOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N3O11/c1-30-24-37-36(7-6-32-8-12-54(13-9-32)17-21-66-23-22-63-3)50(61)45-39(60)26-35(29-58)42-41-34(28-57)25-38(53-27-33-10-14-55(15-11-33)16-20-65-19-5-18-56)44-47(41)48(43(37)46(42)45)49(40(30)31(2)59)52(64-4)51(44)62/h24-26,32-33,40,53,56-58,61H,5-23,27-29H2,1-4H3.
What are the key properties of 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?
14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione has a molecular weight of 910.12 g/mol, XLogP of 5.51, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-19-[[1-[2-(3-hydroxypropoxy)ethyl]piperidin-4-yl]methylamino]-16-methoxy-10-[2-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]ethyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione is sourced from PubChem (CID 161078812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).