(1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

C38H52N2O8 — CID 129033977

IUPAC(1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILESCCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C3=C(O)c4c(c(OC)cc(CCCN5CCCC5)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C38H52N2O8/c1-6-8-17-46-33-23(13-12-16-40-14-10-11-15-40)21-27(45-5)25-19-24-20-26-28(22(3)4)34-31(37(39-48-34)47-18-9-7-2)36(43)38(26,44)35(42)29(24)32(41)30(25)33/h21-22,24,26,28,41,44H,6-20H2,1-5H3/t24-,26-,28-,38-/m0/s1
InChIKeyLLTUEFYCYZCVRB-UWGIIPJSSA-N
MW664.84 g/mol
LogP6.47
Rot. Bonds14

About (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 129033977) has the molecular formula C38H52N2O8 and a molecular weight of 664.84 g/mol. Its IUPAC name is (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

Compound Name(1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
PubChem CID129033977
Molecular FormulaC38H52N2O8
Molecular Weight664.84 g/mol
Exact Mass664.37
IUPAC Name(1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILESCCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C3=C(O)c4c(c(OC)cc(CCCN5CCCC5)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C38H52N2O8/c1-6-8-17-46-33-23(13-12-16-40-14-10-11-15-40)21-27(45-5)25-19-24-20-26-28(22(3)4)34-31(37(39-48-34)47-18-9-7-2)36(43)38(26,44)35(42)29(24)32(41)30(25)33/h21-22,24,26,28,41,44H,6-20H2,1-5H3/t24-,26-,28-,38-/m0/s1
InChIKeyLLTUEFYCYZCVRB-UWGIIPJSSA-N
XLogP6.47
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The IUPAC name of (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 129033977) is (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.
What is the SMILES notation for (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The canonical SMILES for (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is CCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C3=C(O)c4c(c(OC)cc(CCCN5CCCC5)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2C(C)C.
What is the InChIKey of (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The InChIKey is LLTUEFYCYZCVRB-UWGIIPJSSA-N. The full InChI is InChI=1S/C38H52N2O8/c1-6-8-17-46-33-23(13-12-16-40-14-10-11-15-40)21-27(45-5)25-19-24-20-26-28(22(3)4)34-31(37(39-48-34)47-18-9-7-2)36(43)38(26,44)35(42)29(24)32(41)30(25)33/h21-22,24,26,28,41,44H,6-20H2,1-5H3/t24-,26-,28-,38-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
(1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 664.84 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-8,16-dibutoxy-11,14-dihydroxy-19-methoxy-4-propan-2-yl-17-(3-pyrrolidin-1-ylpropyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 129033977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).