(1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione

C29H44O5 — CID 25243425

IUPAC(1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione
SMILESCCO[C@@H]1O[C@]23CC(=O)[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)CC(C)=O)CC[C@@]41C)[C@@H]2CCC(=O)C3(C)C
InChIInChI=1S/C29H44O5/c1-8-33-24-28-14-13-26(6)19(17(2)15-18(3)30)11-12-27(26,7)23(28)20(31)16-29(34-24)21(28)9-10-22(32)25(29,4)5/h17,19,21,23-24H,8-16H2,1-7H3/t17-,19-,21+,23+,24-,26-,27+,28-,29-/m1/s1
InChIKeyGZCDSZKNRYAXTC-QFMOWCPFSA-N
MW472.67 g/mol
LogP5.53
Rot. Bonds5

About (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione

(1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione (PubChem CID 25243425) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione.

Molecular Properties

Compound Name(1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione
PubChem CID25243425
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione
SMILESCCO[C@@H]1O[C@]23CC(=O)[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)CC(C)=O)CC[C@@]41C)[C@@H]2CCC(=O)C3(C)C
InChIInChI=1S/C29H44O5/c1-8-33-24-28-14-13-26(6)19(17(2)15-18(3)30)11-12-27(26,7)23(28)20(31)16-29(34-24)21(28)9-10-22(32)25(29,4)5/h17,19,21,23-24H,8-16H2,1-7H3/t17-,19-,21+,23+,24-,26-,27+,28-,29-/m1/s1
InChIKeyGZCDSZKNRYAXTC-QFMOWCPFSA-N
XLogP5.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione with MolForge

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Related Compounds

(1R,5S,8R,9R,12S,16S,19R)-19-ethoxy-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-3-one
CID 25265785
5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione
CID 74413092
cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
CID 11076912
(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 24814304
(1R,5S,8R,9R,16S,19R)-19-ethoxy-8-[(E,2R)-6-ethoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 177485755
[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23255198
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984
[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
CID 163067330
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
[(1S,3R,7S,8R,11R,12S,15R)-7-(hydroxymethyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
CID 163187511
(6R)-2-methyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]hept-2-enoic acid
CID 171318859
[(1S,3R,7S,8R,12S,15R,16R)-7-(hydroxymethyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
CID 11962113

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione?
The IUPAC name of (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione (CID 25243425) is (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione.
What is the SMILES notation for (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione?
The canonical SMILES for (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione is CCO[C@@H]1O[C@]23CC(=O)[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)CC(C)=O)CC[C@@]41C)[C@@H]2CCC(=O)C3(C)C.
What is the InChIKey of (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione?
The InChIKey is GZCDSZKNRYAXTC-QFMOWCPFSA-N. The full InChI is InChI=1S/C29H44O5/c1-8-33-24-28-14-13-26(6)19(17(2)15-18(3)30)11-12-27(26,7)23(28)20(31)16-29(34-24)21(28)9-10-22(32)25(29,4)5/h17,19,21,23-24H,8-16H2,1-7H3/t17-,19-,21+,23+,24-,26-,27+,28-,29-/m1/s1.
What are the key properties of (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione?
(1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione has a molecular weight of 472.67 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R,9R,12R,13S,19R)-19-ethoxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione is sourced from PubChem (CID 25243425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).