[(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate

C24H35NO3 — CID 70633918

IUPAC[(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate
SMILESC=CCNC1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]23CC[C@H](OC(C)=O)C[C@@]12C3
InChIInChI=1S/C24H35NO3/c1-4-11-25-20-12-17-18-5-6-21(27)22(18,3)9-8-19(17)23-10-7-16(28-15(2)26)13-24(20,23)14-23/h4,16-20,25H,1,5-14H2,2-3H3/t16-,17-,18-,19-,20?,22-,23-,24+/m0/s1
InChIKeyKPKLVWAHXBAIIU-RWYUMSFESA-N
MW385.55 g/mol
LogP4.04
Rot. Bonds4

About [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate

[(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate (PubChem CID 70633918) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate
PubChem CID70633918
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name[(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate
SMILESC=CCNC1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]23CC[C@H](OC(C)=O)C[C@@]12C3
InChIInChI=1S/C24H35NO3/c1-4-11-25-20-12-17-18-5-6-21(27)22(18,3)9-8-19(17)23-10-7-16(28-15(2)26)13-24(20,23)14-23/h4,16-20,25H,1,5-14H2,2-3H3/t16-,17-,18-,19-,20?,22-,23-,24+/m0/s1
InChIKeyKPKLVWAHXBAIIU-RWYUMSFESA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate with MolForge

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Related Compounds

[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene
CID 144540780
[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897281
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134179533
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342
[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
CID 123813394
[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
CID 101344707

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate?
The IUPAC name of [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate (CID 70633918) is [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate.
What is the SMILES notation for [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate?
The canonical SMILES for [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate is C=CCNC1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]23CC[C@H](OC(C)=O)C[C@@]12C3.
What is the InChIKey of [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate?
The InChIKey is KPKLVWAHXBAIIU-RWYUMSFESA-N. The full InChI is InChI=1S/C24H35NO3/c1-4-11-25-20-12-17-18-5-6-21(27)22(18,3)9-8-19(17)23-10-7-16(28-15(2)26)13-24(20,23)14-23/h4,16-20,25H,1,5-14H2,2-3H3/t16-,17-,18-,19-,20?,22-,23-,24+/m0/s1.
What are the key properties of [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate?
[(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate has a molecular weight of 385.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,9S,10R,13R,15S)-5-methyl-6-oxo-12-(prop-2-enylamino)-15-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl] acetate is sourced from PubChem (CID 70633918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).