(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

C29H42O5 — CID 171318859

IUPAC(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
SMILESCC(=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CCC(=O)[C@@H]5C)C(=O)O
InChIInChI=1S/C29H42O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-20,22-23H,6-7,9-16H2,1-5H3,(H,32,33)/t17-,19+,20-,22+,23+,26+,27-,28-,29+/m1/s1
InChIKeyMCUZNXISZNDGTB-CIDVZFMOSA-N
MW470.65 g/mol
LogP5.61
Rot. Bonds5

About (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

(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 (PubChem CID 171318859) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171318859
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(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
SMILESCC(=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CCC(=O)[C@@H]5C)C(=O)O
InChIInChI=1S/C29H42O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-20,22-23H,6-7,9-16H2,1-5H3,(H,32,33)/t17-,19+,20-,22+,23+,26+,27-,28-,29+/m1/s1
InChIKeyMCUZNXISZNDGTB-CIDVZFMOSA-N
XLogP5.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(E,6S)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 5316178
(Z,6R)-6-[(4aS,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 163015673
(Z,6R)-6-[(6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 172883435
(Z)-6-[(10S,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 5320096
(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 11294322
(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
(Z)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 46894100
(E)-6-[(1S,3R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 154790534
(Z,6R)-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 162956742
(E)-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid
CID 14034465
(6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 162956741

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CCC(=O)[C@@H]5C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is MCUZNXISZNDGTB-CIDVZFMOSA-N. The full InChI is InChI=1S/C29H42O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-20,22-23H,6-7,9-16H2,1-5H3,(H,32,33)/t17-,19+,20-,22+,23+,26+,27-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.65 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171318859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).