(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one

C23H29NO4 — CID 126682460

IUPAC(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESC=CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@](O)([C@H](N(CC)CC=C)C2)[C@@]31C
InChIInChI=1S/C23H29NO4/c1-5-12-24(7-3)18-14-15-8-9-17(27-13-6-2)20-19(15)22(4)21(28-20)16(25)10-11-23(18,22)26/h5-6,8-9,18,21,26H,1-2,7,10-14H2,3-4H3/t18-,21+,22+,23-/m1/s1
InChIKeyDPRRWRWPIXDCSW-HGSOSGBHSA-N
MW383.49 g/mol
LogP2.80
Rot. Bonds7

About (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one

(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (PubChem CID 126682460) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one.

Molecular Properties

Compound Name(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
PubChem CID126682460
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESC=CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@](O)([C@H](N(CC)CC=C)C2)[C@@]31C
InChIInChI=1S/C23H29NO4/c1-5-12-24(7-3)18-14-15-8-9-17(27-13-6-2)20-19(15)22(4)21(28-20)16(25)10-11-23(18,22)26/h5-6,8-9,18,21,26H,1-2,7,10-14H2,3-4H3/t18-,21+,22+,23-/m1/s1
InChIKeyDPRRWRWPIXDCSW-HGSOSGBHSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The IUPAC name of (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (CID 126682460) is (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one.
What is the SMILES notation for (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The canonical SMILES for (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is C=CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@](O)([C@H](N(CC)CC=C)C2)[C@@]31C.
What is the InChIKey of (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The InChIKey is DPRRWRWPIXDCSW-HGSOSGBHSA-N. The full InChI is InChI=1S/C23H29NO4/c1-5-12-24(7-3)18-14-15-8-9-17(27-13-6-2)20-19(15)22(4)21(28-20)16(25)10-11-23(18,22)26/h5-6,8-9,18,21,26H,1-2,7,10-14H2,3-4H3/t18-,21+,22+,23-/m1/s1.
What are the key properties of (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one has a molecular weight of 383.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is sourced from PubChem (CID 126682460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).