(1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol

C31H52O6 — CID 101262422

IUPAC(1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol
SMILESCOC(C)(C)C(O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C
InChIInChI=1S/C31H52O6/c1-18(15-22(33)25(34)27(4,5)36-8)19-9-11-28(6)20(19)16-21(32)24-29(28,7)12-10-23-26(2,3)31(35)14-13-30(23,24)17-37-31/h15,19-25,32-35H,9-14,16-17H2,1-8H3/b18-15+/t19-,20-,21-,22+,23+,24+,25?,28-,29-,30-,31+/m1/s1
InChIKeyANFJBMXRWPPYJK-XYWGIZNISA-N
MW520.75 g/mol
LogP4.43
Rot. Bonds5

About (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol

(1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol (PubChem CID 101262422) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol
PubChem CID101262422
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Name(1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol
SMILESCOC(C)(C)C(O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C
InChIInChI=1S/C31H52O6/c1-18(15-22(33)25(34)27(4,5)36-8)19-9-11-28(6)20(19)16-21(32)24-29(28,7)12-10-23-26(2,3)31(35)14-13-30(23,24)17-37-31/h15,19-25,32-35H,9-14,16-17H2,1-8H3/b18-15+/t19-,20-,21-,22+,23+,24+,25?,28-,29-,30-,31+/m1/s1
InChIKeyANFJBMXRWPPYJK-XYWGIZNISA-N
XLogP4.43
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.75
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol with MolForge

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Related Compounds

(1R,2S,3R,5R,6S,9R,10R,15R)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol
CID 11432394
(5R,8R,9S,10R,11R,13R,14R,17S)-17-[(Z,4S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-11-hydroxy-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 101262424
(1S,5R,6S,9R,10R,15S)-6-[(2S,4S)-4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-15-ol
CID 162829208
(2E)-6-[(1R,2S,5R,6S,9R,10R,13R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhepta-2,6-dienoic acid
CID 163194933
(2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one
CID 10895955
benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
CID 76685140
2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
CID 72793710
[(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 73353714
18-[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3,11-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoic acid
CID 102179383
(1S,11S,14S,15R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
CID 10073457
(1R,2R,5R,8S,10R,11S,13R)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol
CID 636872
11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylic acid
CID 72666220

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol?
The IUPAC name of (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol (CID 101262422) is (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol.
What is the SMILES notation for (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol?
The canonical SMILES for (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol is COC(C)(C)C(O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@]34CC[C@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C.
What is the InChIKey of (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol?
The InChIKey is ANFJBMXRWPPYJK-XYWGIZNISA-N. The full InChI is InChI=1S/C31H52O6/c1-18(15-22(33)25(34)27(4,5)36-8)19-9-11-28(6)20(19)16-21(32)24-29(28,7)12-10-23-26(2,3)31(35)14-13-30(23,24)17-37-31/h15,19-25,32-35H,9-14,16-17H2,1-8H3/b18-15+/t19-,20-,21-,22+,23+,24+,25?,28-,29-,30-,31+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol?
(1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol has a molecular weight of 520.75 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E,4S)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol is sourced from PubChem (CID 101262422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).