(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one

C29H35NO4 — CID 130291614

IUPAC(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESC=CCN(CC)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12OCCCc1ccccc1
InChIInChI=1S/C29H35NO4/c1-4-17-30(5-2)24-19-21-13-14-22(31)26-25(21)28(3)27(34-26)23(32)15-16-29(24,28)33-18-9-12-20-10-7-6-8-11-20/h4,6-8,10-11,13-14,24,27,31H,1,5,9,12,15-19H2,2-3H3/t24-,27+,28+,29-/m1/s1
InChIKeySHAKACAWRCRUFC-ZLPBPMGLSA-N
MW461.60 g/mol
LogP4.59
Rot. Bonds9

About (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-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]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (PubChem CID 130291614) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-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]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
PubChem CID130291614
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESC=CCN(CC)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12OCCCc1ccccc1
InChIInChI=1S/C29H35NO4/c1-4-17-30(5-2)24-19-21-13-14-22(31)26-25(21)28(3)27(34-26)23(32)15-16-29(24,28)33-18-9-12-20-10-7-6-8-11-20/h4,6-8,10-11,13-14,24,27,31H,1,5,9,12,15-19H2,2-3H3/t24-,27+,28+,29-/m1/s1
InChIKeySHAKACAWRCRUFC-ZLPBPMGLSA-N
XLogP4.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130206743
(4R,4aS,7aR,12bS)-3-ethyl-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68537497
(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
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68537332
(4R,4aS,7aR,12bS)-9-methoxy-4a-(3-phenylpropoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541538
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;but-2-yne
CID 159707520
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(4R,4aS,12bS)-9-methoxy-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68535835
(4R,4aS,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541581
(4R,4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541575
(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541638

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-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]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (CID 130291614) is (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-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]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-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]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is C=CCN(CC)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12OCCCc1ccccc1.
What is the InChIKey of (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The InChIKey is SHAKACAWRCRUFC-ZLPBPMGLSA-N. The full InChI is InChI=1S/C29H35NO4/c1-4-17-30(5-2)24-19-21-13-14-22(31)26-25(21)28(3)27(34-26)23(32)15-16-29(24,28)33-18-9-12-20-10-7-6-8-11-20/h4,6-8,10-11,13-14,24,27,31H,1,5,9,12,15-19H2,2-3H3/t24-,27+,28+,29-/m1/s1.
What are the key properties of (1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-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]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one has a molecular weight of 461.60 g/mol, XLogP of 4.59, 9 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]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is sourced from PubChem (CID 130291614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).