(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol

C30H50O6 — CID 101321326

IUPAC(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol
SMILESCC(C)(O)C1CCC(C)([C@H]2[C@@H](O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23C)O1
InChIInChI=1S/C30H50O6/c1-24(2)16-8-9-17-27(6)23(34)21(33)22(26(5)12-11-20(36-26)25(3,4)35)28(27,7)19(32)14-30(17)15-29(16,30)13-10-18(24)31/h16-23,31-35H,8-15H2,1-7H3/t16-,17-,18-,19+,20?,21+,22+,23-,26?,27+,28+,29+,30-/m0/s1
InChIKeyOZSRAILCBSELMQ-RLWKJFJMSA-N
MW506.72 g/mol
LogP3.41
Rot. Bonds2

About (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol

(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol (PubChem CID 101321326) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol.

Molecular Properties

Compound Name(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol
PubChem CID101321326
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol
SMILESCC(C)(O)C1CCC(C)([C@H]2[C@@H](O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23C)O1
InChIInChI=1S/C30H50O6/c1-24(2)16-8-9-17-27(6)23(34)21(33)22(26(5)12-11-20(36-26)25(3,4)35)28(27,7)19(32)14-30(17)15-29(16,30)13-10-18(24)31/h16-23,31-35H,8-15H2,1-7H3/t16-,17-,18-,19+,20?,21+,22+,23-,26?,27+,28+,29+,30-/m0/s1
InChIKeyOZSRAILCBSELMQ-RLWKJFJMSA-N
XLogP3.41
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol with MolForge

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Related Compounds

[(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162925516
(1R,3R,6R,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 99639243
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 154730564
(1S,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 59576676
(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 11828369
(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
(2R,3S,4S,5R,6S)-2-[[(1S,3R,6R,8S,11S,12S,14S,15S,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162951533
(2R,3S,4R,9S,12R,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 91014733
(3R,6R,8R,10R,14R,17S)-17-[(2S,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]phenanthrene-3,6-diol
CID 10719388
[(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 70833600

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol?
The IUPAC name of (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol (CID 101321326) is (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol.
What is the SMILES notation for (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol?
The canonical SMILES for (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol is CC(C)(O)C1CCC(C)([C@H]2[C@@H](O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23C)O1.
What is the InChIKey of (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol?
The InChIKey is OZSRAILCBSELMQ-RLWKJFJMSA-N. The full InChI is InChI=1S/C30H50O6/c1-24(2)16-8-9-17-27(6)23(34)21(33)22(26(5)12-11-20(36-26)25(3,4)35)28(27,7)19(32)14-30(17)15-29(16,30)13-10-18(24)31/h16-23,31-35H,8-15H2,1-7H3/t16-,17-,18-,19+,20?,21+,22+,23-,26?,27+,28+,29+,30-/m0/s1.
What are the key properties of (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol?
(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol has a molecular weight of 506.72 g/mol, XLogP of 3.41, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,13,14,17-tetrol is sourced from PubChem (CID 101321326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).