[1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate

C27H39NO5 — CID 140566239

IUPAC[1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC1CC(O)C2(C)C(CCC3C4CCC(c5ccc(=O)oc5)C4(C)CCC32)C1
InChIInChI=1S/C27H39NO5/c1-15(28)25(31)33-18-12-17-5-6-19-21-8-7-20(16-4-9-24(30)32-14-16)26(21,2)11-10-22(19)27(17,3)23(29)13-18/h4,9,14-15,17-23,29H,5-8,10-13,28H2,1-3H3
InChIKeySSMSMKRAMOFKOK-UHFFFAOYSA-N
MW457.61 g/mol
LogP4.00
Rot. Bonds3

About [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate

[1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate (PubChem CID 140566239) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
PubChem CID140566239
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name[1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC1CC(O)C2(C)C(CCC3C4CCC(c5ccc(=O)oc5)C4(C)CCC32)C1
InChIInChI=1S/C27H39NO5/c1-15(28)25(31)33-18-12-17-5-6-19-21-8-7-20(16-4-9-24(30)32-14-16)26(21,2)11-10-22(19)27(17,3)23(29)13-18/h4,9,14-15,17-23,29H,5-8,10-13,28H2,1-3H3
InChIKeySSMSMKRAMOFKOK-UHFFFAOYSA-N
XLogP4.00
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate with MolForge

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Related Compounds

5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one
CID 141357654
5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 69273240
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate;methane;2-methylpropanoic acid
CID 167701878
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
5-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 162944552
[4a,6a,10a-trimethyl-7-(6-oxopyran-3-yl)-2,3,4,4b,5,6,7,8,9,10,10b,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
CID 170712617
5-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 56609210
5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 67108735
[(1R,2R,4S,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 2-methylprop-2-enoate
CID 99573977
[(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 11408879
[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571675
[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 4-methylpiperazine-1-carboxylate
CID 88850181

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate?
The IUPAC name of [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate (CID 140566239) is [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate.
What is the SMILES notation for [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate?
The canonical SMILES for [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate is CC(N)C(=O)OC1CC(O)C2(C)C(CCC3C4CCC(c5ccc(=O)oc5)C4(C)CCC32)C1.
What is the InChIKey of [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate?
The InChIKey is SSMSMKRAMOFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-15(28)25(31)33-18-12-17-5-6-19-21-8-7-20(16-4-9-24(30)32-14-16)26(21,2)11-10-22(19)27(17,3)23(29)13-18/h4,9,14-15,17-23,29H,5-8,10-13,28H2,1-3H3.
What are the key properties of [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate?
[1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate has a molecular weight of 457.61 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate is sourced from PubChem (CID 140566239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).