(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one

C30H42O5 — CID 52921485

IUPAC(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
SMILESCC1(C)OC(=O)C=C[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5C[C@@H]6C[C@H]5OC(=O)[C@]6(C)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13
InChIInChI=1S/C30H42O5/c1-25(2)21-6-7-22-27(4)10-8-19(18-14-17-15-20(18)34-24(32)28(17,5)33)26(27,3)12-13-30(22)16-29(21,30)11-9-23(31)35-25/h9,11,17-22,33H,6-8,10,12-16H2,1-5H3/t17-,18+,19-,20-,21+,22+,26-,27+,28-,29-,30+/m1/s1
InChIKeyXPTVSWBFTJHNID-ISGPVZKWSA-N
MW482.66 g/mol
LogP5.20
Rot. Bonds1

About (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one

(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one (PubChem CID 52921485) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one.

Molecular Properties

Compound Name(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
PubChem CID52921485
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
SMILESCC1(C)OC(=O)C=C[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5C[C@@H]6C[C@H]5OC(=O)[C@]6(C)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13
InChIInChI=1S/C30H42O5/c1-25(2)21-6-7-22-27(4)10-8-19(18-14-17-15-20(18)34-24(32)28(17,5)33)26(27,3)12-13-30(22)16-29(21,30)11-9-23(31)35-25/h9,11,17-22,33H,6-8,10,12-16H2,1-5H3/t17-,18+,19-,20-,21+,22+,26-,27+,28-,29-,30+/m1/s1
InChIKeyXPTVSWBFTJHNID-ISGPVZKWSA-N
XLogP5.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one with MolForge

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Related Compounds

[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 76764670
(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 146682376
[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 71551701
[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 102450237
(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 162903583
15-(7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
CID 74348235
(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
CID 24896937
(1S,3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
CID 162967140
(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
CID 163190136
(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one
CID 163055360

Frequently Asked Questions

What is the IUPAC name of (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
The IUPAC name of (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one (CID 52921485) is (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one.
What is the SMILES notation for (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
The canonical SMILES for (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one is CC1(C)OC(=O)C=C[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5C[C@@H]6C[C@H]5OC(=O)[C@]6(C)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13.
What is the InChIKey of (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
The InChIKey is XPTVSWBFTJHNID-ISGPVZKWSA-N. The full InChI is InChI=1S/C30H42O5/c1-25(2)21-6-7-22-27(4)10-8-19(18-14-17-15-20(18)34-24(32)28(17,5)33)26(27,3)12-13-30(22)16-29(21,30)11-9-23(31)35-25/h9,11,17-22,33H,6-8,10,12-16H2,1-5H3/t17-,18+,19-,20-,21+,22+,26-,27+,28-,29-,30+/m1/s1.
What are the key properties of (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one has a molecular weight of 482.66 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one is sourced from PubChem (CID 52921485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).