2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol

C29H46O3 — CID 143678209

IUPAC2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol
SMILESC[C@@H]1C23CCCC(C)(C)C2CC[C@H]2C4CC56O[C@H](CCC5[C@@]4(C)CC[C@]123)[C@@H](C(C)(C)O)O6
InChIInChI=1S/C29H46O3/c1-17-27-15-14-26(6)19(18(27)8-10-21-24(2,3)12-7-13-28(17,21)27)16-29-22(26)11-9-20(31-29)23(32-29)25(4,5)30/h17-23,30H,7-16H2,1-6H3/t17-,18-,19?,20+,21?,22?,23-,26-,27-,28?,29?/m0/s1
InChIKeyNFNKQBWARKXOAK-UKQAYXDPSA-N
MW442.68 g/mol
LogP6.33
Rot. Bonds1

About 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol

2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol (PubChem CID 143678209) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol
PubChem CID143678209
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol
SMILESC[C@@H]1C23CCCC(C)(C)C2CC[C@H]2C4CC56O[C@H](CCC5[C@@]4(C)CC[C@]123)[C@@H](C(C)(C)O)O6
InChIInChI=1S/C29H46O3/c1-17-27-15-14-26(6)19(18(27)8-10-21-24(2,3)12-7-13-28(17,21)27)16-29-22(26)11-9-20(31-29)23(32-29)25(4,5)30/h17-23,30H,7-16H2,1-6H3/t17-,18-,19?,20+,21?,22?,23-,26-,27-,28?,29?/m0/s1
InChIKeyNFNKQBWARKXOAK-UKQAYXDPSA-N
XLogP6.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol
CID 163873506
3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol
CID 162935223
(3aS,5aS,9aS,9bS)-6,6,9a-trimethyl-1,2,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][1]benzofuran
CID 134511769
[(1S,2S,4aS,8aR)-1,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 154016462
(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 163809471
2-[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13bS)-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3-yl]propan-2-ol
CID 11246995
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
(3S,3aS,5aS,5bR,7S,11aR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-ol
CID 6708653
3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-12-ol
CID 162894857
1-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-2-methylpropan-2-ol
CID 57067852
4,4,8,8a-tetramethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 91196169

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol?
The IUPAC name of 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol (CID 143678209) is 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol.
What is the SMILES notation for 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol?
The canonical SMILES for 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol is C[C@@H]1C23CCCC(C)(C)C2CC[C@H]2C4CC56O[C@H](CCC5[C@@]4(C)CC[C@]123)[C@@H](C(C)(C)O)O6.
What is the InChIKey of 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol?
The InChIKey is NFNKQBWARKXOAK-UKQAYXDPSA-N. The full InChI is InChI=1S/C29H46O3/c1-17-27-15-14-26(6)19(18(27)8-10-21-24(2,3)12-7-13-28(17,21)27)16-29-22(26)11-9-20(31-29)23(32-29)25(4,5)30/h17-23,30H,7-16H2,1-6H3/t17-,18-,19?,20+,21?,22?,23-,26-,27-,28?,29?/m0/s1.
What are the key properties of 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol?
2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol has a molecular weight of 442.68 g/mol, XLogP of 6.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,13S,14R,17S,21R,22S)-8,8,13,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-ol is sourced from PubChem (CID 143678209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).