(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

C30H50O4 — CID 162829208

IUPAC(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
SMILESCC(C)(O)[C@@H]1CO[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CCC2[C@]45CC[C@](O)(OC4)C(C)(C)C5CC[C@]23C)C1
InChIInChI=1S/C30H50O4/c1-24(2)22-11-13-27(6)23(29(22)14-15-30(24,32)34-18-29)9-8-20-21(10-12-26(20,27)5)28(7)16-19(17-33-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21-,22?,23?,26+,27+,28-,29+,30-/m0/s1
InChIKeyVJUPPSYNYRUTOP-SVOVKRPESA-N
MW474.73 g/mol
LogP5.94
Rot. Bonds2

About (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

(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 (PubChem CID 162829208) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162829208
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(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
SMILESCC(C)(O)[C@@H]1CO[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CCC2[C@]45CC[C@](O)(OC4)C(C)(C)C5CC[C@]23C)C1
InChIInChI=1S/C30H50O4/c1-24(2)22-11-13-27(6)23(29(22)14-15-30(24,32)34-18-29)9-8-20-21(10-12-26(20,27)5)28(7)16-19(17-33-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21-,22?,23?,26+,27+,28-,29+,30-/m0/s1
InChIKeyVJUPPSYNYRUTOP-SVOVKRPESA-N
XLogP5.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937
(1R,2S,5R,6S,11S,14R,15R,18S,19S,20S)-6,10,10,14,15,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-20-ol
CID 163040701
(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
(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
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154827894
[(5R,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 10601963

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@@H]1CO[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CCC2[C@]45CC[C@](O)(OC4)C(C)(C)C5CC[C@]23C)C1.
What is the InChIKey of (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?
The InChIKey is VJUPPSYNYRUTOP-SVOVKRPESA-N. The full InChI is InChI=1S/C30H50O4/c1-24(2)22-11-13-27(6)23(29(22)14-15-30(24,32)34-18-29)9-8-20-21(10-12-26(20,27)5)28(7)16-19(17-33-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21-,22?,23?,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.73 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162829208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).