(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one

C30H40O8 — CID 162851139

IUPAC(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one
SMILESC=C1[C@@H]2C[C@]3(O)[C@H]4O[C@@]45C=CC(=O)OC(C)(C)[C@@H]5[C@H](O)C[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1
InChIInChI=1S/C30H40O8/c1-15-7-8-20(36-24(15)33)17(3)28(34)12-11-27(6)18(16(28)2)14-29(35)21(27)13-19(31)23-26(4,5)37-22(32)9-10-30(23)25(29)38-30/h7,9-10,17-21,23,25,31,34-35H,2,8,11-14H2,1,3-6H3/t17-,18-,19+,20+,21-,23-,25+,27+,28-,29+,30+/m0/s1
InChIKeyUXMLFMZVVWDUFA-QBAUEKBNSA-N
MW528.64 g/mol
LogP2.75
Rot. Bonds2

About (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one

(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one (PubChem CID 162851139) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one.

Molecular Properties

Compound Name(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one
PubChem CID162851139
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one
SMILESC=C1[C@@H]2C[C@]3(O)[C@H]4O[C@@]45C=CC(=O)OC(C)(C)[C@@H]5[C@H](O)C[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1
InChIInChI=1S/C30H40O8/c1-15-7-8-20(36-24(15)33)17(3)28(34)12-11-27(6)18(16(28)2)14-29(35)21(27)13-19(31)23-26(4,5)37-22(32)9-10-30(23)25(29)38-30/h7,9-10,17-21,23,25,31,34-35H,2,8,11-14H2,1,3-6H3/t17-,18-,19+,20+,21-,23-,25+,27+,28-,29+,30+/m0/s1
InChIKeyUXMLFMZVVWDUFA-QBAUEKBNSA-N
XLogP2.75
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one with MolForge

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Related Compounds

1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
CID 73041608
(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
CID 162873103
(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),20-triene-8,22-dione
CID 25180594
1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one
CID 73068070
[1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate
CID 75058745
(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
[(1S,9R,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-10-yl] acetate
CID 162883363
(1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione
CID 25180771
(9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 44560613
(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 163000585
[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
CID 11577263
(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
CID 102066414

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one?
The IUPAC name of (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one (CID 162851139) is (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one.
What is the SMILES notation for (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one?
The canonical SMILES for (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one is C=C1[C@@H]2C[C@]3(O)[C@H]4O[C@@]45C=CC(=O)OC(C)(C)[C@@H]5[C@H](O)C[C@H]3[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1.
What is the InChIKey of (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one?
The InChIKey is UXMLFMZVVWDUFA-QBAUEKBNSA-N. The full InChI is InChI=1S/C30H40O8/c1-15-7-8-20(36-24(15)33)17(3)28(34)12-11-27(6)18(16(28)2)14-29(35)21(27)13-19(31)23-26(4,5)37-22(32)9-10-30(23)25(29)38-30/h7,9-10,17-21,23,25,31,34-35H,2,8,11-14H2,1,3-6H3/t17-,18-,19+,20+,21-,23-,25+,27+,28-,29+,30+/m0/s1.
What are the key properties of (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one?
(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one has a molecular weight of 528.64 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one is sourced from PubChem (CID 162851139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).