(11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol

C21H29NO3 — CID 90392206

IUPAC(11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol
SMILESC=CCN(C)C1Cc2ccc(O)c3c2[C@@]2(CCC)C1CC[C@@H](O)C2O3
InChIInChI=1S/C21H29NO3/c1-4-10-21-14-7-9-17(24)20(21)25-19-16(23)8-6-13(18(19)21)12-15(14)22(3)11-5-2/h5-6,8,14-15,17,20,23-24H,2,4,7,9-12H2,1,3H3/t14?,15?,17-,20?,21-/m1/s1
InChIKeyVVZXNPAIZLFDBH-XNHGSCODSA-N
MW343.47 g/mol
LogP3.00
Rot. Bonds5

About (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol

(11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol (PubChem CID 90392206) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol.

Molecular Properties

Compound Name(11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol
PubChem CID90392206
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol
SMILESC=CCN(C)C1Cc2ccc(O)c3c2[C@@]2(CCC)C1CC[C@@H](O)C2O3
InChIInChI=1S/C21H29NO3/c1-4-10-21-14-7-9-17(24)20(21)25-19-16(23)8-6-13(18(19)21)12-15(14)22(3)11-5-2/h5-6,8,14-15,17,20,23-24H,2,4,7,9-12H2,1,3H3/t14?,15?,17-,20?,21-/m1/s1
InChIKeyVVZXNPAIZLFDBH-XNHGSCODSA-N
XLogP3.00
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol
CID 90169343
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782603
(4R,7aR,12bS)-3-[(2R)-butan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-but-3-en-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(1R)-1-cyclopropylethyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(4R,7aR,12bS)-3-[(2R)-pentan-2-yl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 158922414
(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(1R,5S,6R,14S)-5,11-dihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 130400558
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 138719855
(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
(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol
CID 88982990

Frequently Asked Questions

What is the IUPAC name of (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol?
The IUPAC name of (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol (CID 90392206) is (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol.
What is the SMILES notation for (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol?
The canonical SMILES for (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol is C=CCN(C)C1Cc2ccc(O)c3c2[C@@]2(CCC)C1CC[C@@H](O)C2O3.
What is the InChIKey of (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol?
The InChIKey is VVZXNPAIZLFDBH-XNHGSCODSA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-10-21-14-7-9-17(24)20(21)25-19-16(23)8-6-13(18(19)21)12-15(14)22(3)11-5-2/h5-6,8,14-15,17,20,23-24H,2,4,7,9-12H2,1,3H3/t14?,15?,17-,20?,21-/m1/s1.
What are the key properties of (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol?
(11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol has a molecular weight of 343.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol is sourced from PubChem (CID 90392206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).