(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

C29H46O5 — CID 25265785

IUPAC(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
SMILESCCO[C@@H]1O[C@]23CC(=O)C4[C@]1(CC[C@]1(C)[C@@H]([C@H](C)CC(C)=O)CC[C@@]41C)C2CC[C@H](O)C3(C)C
InChIInChI=1S/C29H46O5/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/h17,19,21-24,32H,8-16H2,1-7H3/t17-,19-,21?,22+,23?,24-,26-,27+,28+,29-/m1/s1
InChIKeyCZDWSHWFFVGCEN-TWEIPAFRSA-N
MW474.68 g/mol
LogP5.32
Rot. Bonds5

About (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

(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 (PubChem CID 25265785) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25265785
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name(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
SMILESCCO[C@@H]1O[C@]23CC(=O)C4[C@]1(CC[C@]1(C)[C@@H]([C@H](C)CC(C)=O)CC[C@@]41C)C2CC[C@H](O)C3(C)C
InChIInChI=1S/C29H46O5/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/h17,19,21-24,32H,8-16H2,1-7H3/t17-,19-,21?,22+,23?,24-,26-,27+,28+,29-/m1/s1
InChIKeyCZDWSHWFFVGCEN-TWEIPAFRSA-N
XLogP5.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 72817508
(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4R)-4,6-dimethylhept-5-en-2-yl]-5,9,17,17,19-pentamethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 146878631
(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid
CID 70959581
cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
CID 11076912
(5S,13S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
CID 139493258
(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5320995
(1S,3R,6S,7S,8S,11R,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 163021456
(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 22296796

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@H]1O[C@]23CC(=O)C4[C@]1(CC[C@]1(C)[C@@H]([C@H](C)CC(C)=O)CC[C@@]41C)C2CC[C@H](O)C3(C)C.
What is the InChIKey of (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?
The InChIKey is CZDWSHWFFVGCEN-TWEIPAFRSA-N. The full InChI is InChI=1S/C29H46O5/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/h17,19,21-24,32H,8-16H2,1-7H3/t17-,19-,21?,22+,23?,24-,26-,27+,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.68 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25265785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).