(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

C24H40N2O2 — CID 88518354

IUPAC(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESCN1CCN([C@H]2C[C@H]3[C@@H]4CCC5CC6OC6C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1
InChIInChI=1S/C24H40N2O2/c1-23-7-6-17-16(5-4-15-12-20-21(28-20)14-24(15,17)2)18(23)13-19(22(23)27)26-10-8-25(3)9-11-26/h15-22,27H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,20?,21?,22+,23+,24+/m1/s1
InChIKeyLMLLOBJSZZIGOW-OZFLOSJGSA-N
MW388.60 g/mol
LogP2.99
Rot. Bonds1

About (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (PubChem CID 88518354) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.

Molecular Properties

Compound Name(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
PubChem CID88518354
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESCN1CCN([C@H]2C[C@H]3[C@@H]4CCC5CC6OC6C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1
InChIInChI=1S/C24H40N2O2/c1-23-7-6-17-16(5-4-15-12-20-21(28-20)14-24(15,17)2)18(23)13-19(22(23)27)26-10-8-25(3)9-11-26/h15-22,27H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,20?,21?,22+,23+,24+/m1/s1
InChIKeyLMLLOBJSZZIGOW-OZFLOSJGSA-N
XLogP2.99
TPSA39.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol with MolForge

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Related Compounds

(2S,3R,5S,8S,9R,10S,13S,14R,16S,17S)-10,13-dimethyl-2,16-bis(4-methylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124900333
1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine
CID 54488415
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70522873
(10S,13S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 146156992
10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 20525615
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 126968916
(2S,3S,10S,13S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 56604932
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-morpholin-4-yl-3-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 71506476
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-amino-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 67897503
(13S,16R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 143427802
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 169439614

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The IUPAC name of (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (CID 88518354) is (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.
What is the SMILES notation for (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The canonical SMILES for (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is CN1CCN([C@H]2C[C@H]3[C@@H]4CCC5CC6OC6C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1.
What is the InChIKey of (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The InChIKey is LMLLOBJSZZIGOW-OZFLOSJGSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-23-7-6-17-16(5-4-15-12-20-21(28-20)14-24(15,17)2)18(23)13-19(22(23)27)26-10-8-25(3)9-11-26/h15-22,27H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,20?,21?,22+,23+,24+/m1/s1.
What are the key properties of (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol has a molecular weight of 388.60 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is sourced from PubChem (CID 88518354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).