(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide

C20H29NO4 — CID 54733802

IUPAC(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide
SMILESC[C@]12CCC3C(CC[C@]45OC4C(O)=C(C(N)=O)C[C@]35C)C1CC[C@@H]2O
InChIInChI=1S/C20H29NO4/c1-18-7-6-13-10(12(18)3-4-14(18)22)5-8-20-16(25-20)15(23)11(17(21)24)9-19(13,20)2/h10,12-14,16,22-23H,3-9H2,1-2H3,(H2,21,24)/t10?,12?,13?,14-,16?,18-,19+,20-/m0/s1
InChIKeyRSGSNGFUKZTCGU-GHYUFDSZSA-N
MW347.46 g/mol
LogP2.43
Rot. Bonds1

About (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide

(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide (PubChem CID 54733802) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide.

Molecular Properties

Compound Name(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide
PubChem CID54733802
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide
SMILESC[C@]12CCC3C(CC[C@]45OC4C(O)=C(C(N)=O)C[C@]35C)C1CC[C@@H]2O
InChIInChI=1S/C20H29NO4/c1-18-7-6-13-10(12(18)3-4-14(18)22)5-8-20-16(25-20)15(23)11(17(21)24)9-19(13,20)2/h10,12-14,16,22-23H,3-9H2,1-2H3,(H2,21,24)/t10?,12?,13?,14-,16?,18-,19+,20-/m0/s1
InChIKeyRSGSNGFUKZTCGU-GHYUFDSZSA-N
XLogP2.43
TPSA96.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 87254063
(2R,6R,8S,11S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 51371308
(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol
CID 18664608
(1S,4S,5S,8S,9S,12S,13R,20S)-9,13-dimethyl-18,21-dioxa-17-azahexacyclo[11.8.0.01,20.04,12.05,9.015,19]henicosa-15(19),16-dien-8-ol
CID 11659933
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 174805648
(1S,2R,4S,8R,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 73357611
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88654274
(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
CID 58356573
5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14311689
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
1-[(5S)-17-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2748238
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 10960075

Frequently Asked Questions

What is the IUPAC name of (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide?
The IUPAC name of (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide (CID 54733802) is (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide.
What is the SMILES notation for (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide?
The canonical SMILES for (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide is C[C@]12CCC3C(CC[C@]45OC4C(O)=C(C(N)=O)C[C@]35C)C1CC[C@@H]2O.
What is the InChIKey of (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide?
The InChIKey is RSGSNGFUKZTCGU-GHYUFDSZSA-N. The full InChI is InChI=1S/C20H29NO4/c1-18-7-6-13-10(12(18)3-4-14(18)22)5-8-20-16(25-20)15(23)11(17(21)24)9-19(13,20)2/h10,12-14,16,22-23H,3-9H2,1-2H3,(H2,21,24)/t10?,12?,13?,14-,16?,18-,19+,20-/m0/s1.
What are the key properties of (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide?
(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide is sourced from PubChem (CID 54733802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).