(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

C29H33NO3 — CID 134506324

IUPAC(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H](N)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C29H33NO3/c1-27-11-10-20-15-22-25(31)26(32)23(30)16-28(22)12-13-29(20,33-28)24(27)9-8-21(27)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,10,14-15,21,23-26,31-32H,8-9,11-13,16,30H2,1H3/t21-,23+,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyRYKXTEPCZPBTSS-VAZCFTDISA-N
MW443.59 g/mol
LogP4.35
Rot. Bonds1

About (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (PubChem CID 134506324) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
PubChem CID134506324
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H](N)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C29H33NO3/c1-27-11-10-20-15-22-25(31)26(32)23(30)16-28(22)12-13-29(20,33-28)24(27)9-8-21(27)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,10,14-15,21,23-26,31-32H,8-9,11-13,16,30H2,1H3/t21-,23+,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyRYKXTEPCZPBTSS-VAZCFTDISA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol with MolForge

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Related Compounds

(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol
CID 140929713
(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 134590200
5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
CID 91174044
(1S,2R,5S,6R,12R,13R,14S)-12,13-dihydroxy-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 126502228
(1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
CID 130254760
1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol
CID 159457175
(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502014
7-[(2R,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-azabicyclo[2.2.1]heptane
CID 134506329
1-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine
CID 126501996
(1S,2R,5S,6R,14S)-N,6-dimethyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 160528441
(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502020
(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 157201699

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The IUPAC name of (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (CID 134506324) is (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.
What is the SMILES notation for (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The canonical SMILES for (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is C[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H](N)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.
What is the InChIKey of (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The InChIKey is RYKXTEPCZPBTSS-VAZCFTDISA-N. The full InChI is InChI=1S/C29H33NO3/c1-27-11-10-20-15-22-25(31)26(32)23(30)16-28(22)12-13-29(20,33-28)24(27)9-8-21(27)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,10,14-15,21,23-26,31-32H,8-9,11-13,16,30H2,1H3/t21-,23+,24-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol has a molecular weight of 443.59 g/mol, XLogP of 4.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is sourced from PubChem (CID 134506324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).