(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol

C45H84O7 — CID 95224359

IUPAC(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
SMILESC/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C45H84O7/c1-36(19-12-21-38(3)24-35-46)18-11-20-37(2)22-13-25-41(6,48)26-14-27-42(7,49)28-15-29-43(8,50)30-16-31-44(9,51)32-17-33-45(10)34-23-39(52-45)40(4,5)47/h19-20,24,39,46-51H,11-18,21-23,25-35H2,1-10H3/b36-19+,37-20+,38-24+/t39-,41+,42+,43+,44+,45-/m1/s1
InChIKeyNBGBZMBMYVORQK-MKISQJCZSA-N
MW737.16 g/mol
LogP9.94
Rot. Bonds28

About (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol

(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol (PubChem CID 95224359) has the molecular formula C45H84O7 and a molecular weight of 737.16 g/mol. Its IUPAC name is (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol.

Molecular Properties

Compound Name(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
PubChem CID95224359
Molecular FormulaC45H84O7
Molecular Weight737.16 g/mol
Exact Mass736.62
IUPAC Name(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
SMILESC/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C45H84O7/c1-36(19-12-21-38(3)24-35-46)18-11-20-37(2)22-13-25-41(6,48)26-14-27-42(7,49)28-15-29-43(8,50)30-16-31-44(9,51)32-17-33-45(10)34-23-39(52-45)40(4,5)47/h19-20,24,39,46-51H,11-18,21-23,25-35H2,1-10H3/b36-19+,37-20+,38-24+/t39-,41+,42+,43+,44+,45-/m1/s1
InChIKeyNBGBZMBMYVORQK-MKISQJCZSA-N
XLogP9.94
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.16
LogP ≤ 59.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol with MolForge

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Related Compounds

30-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol
CID 3035758
(2E,6E,10E)-26-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23-hexamethylhexacosa-2,6,10-triene-1,15,19,23-tetrol
CID 171344868
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol
CID 3035757
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate
CID 59271568
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
CID 124825354
[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
CID 162857234
(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
CID 122203829
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
2-[5-(2-iminoethyl)-5-methyloxolan-2-yl]propan-2-ol
CID 123772193

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol?
The IUPAC name of (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol (CID 95224359) is (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol.
What is the SMILES notation for (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol?
The canonical SMILES for (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol is C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol?
The InChIKey is NBGBZMBMYVORQK-MKISQJCZSA-N. The full InChI is InChI=1S/C45H84O7/c1-36(19-12-21-38(3)24-35-46)18-11-20-37(2)22-13-25-41(6,48)26-14-27-42(7,49)28-15-29-43(8,50)30-16-31-44(9,51)32-17-33-45(10)34-23-39(52-45)40(4,5)47/h19-20,24,39,46-51H,11-18,21-23,25-35H2,1-10H3/b36-19+,37-20+,38-24+/t39-,41+,42+,43+,44+,45-/m1/s1.
What are the key properties of (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol?
(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol has a molecular weight of 737.16 g/mol, XLogP of 9.94, 28 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol is sourced from PubChem (CID 95224359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).