methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate

C26H45NO4 — CID 59971516

IUPACmethyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCCC2C3C(O)CC4CC(N)CC[C@]4(C)C3CC(O)[C@@]21C
InChIInChI=1S/C26H45NO4/c1-15(8-9-23(30)31-4)18-6-5-7-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,28-29H,5-14,27H2,1-4H3/t15?,16?,17?,18-,19?,20?,21?,22?,24?,25+,26-/m1/s1
InChIKeyDLJHDCLOZZUONQ-URGNMFQTSA-N
MW435.65 g/mol
LogP3.89
Rot. Bonds4

About methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate

methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate (PubChem CID 59971516) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate
PubChem CID59971516
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC Namemethyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCCC2C3C(O)CC4CC(N)CC[C@]4(C)C3CC(O)[C@@]21C
InChIInChI=1S/C26H45NO4/c1-15(8-9-23(30)31-4)18-6-5-7-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,28-29H,5-14,27H2,1-4H3/t15?,16?,17?,18-,19?,20?,21?,22?,24?,25+,26-/m1/s1
InChIKeyDLJHDCLOZZUONQ-URGNMFQTSA-N
XLogP3.89
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.65
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate with MolForge

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Related Compounds

methyl 4-[(3S,5S,7R,10S,12S,13R,17R)-3-amino-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 59920014
methyl 4-[(10S,13R)-3-amino-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146156986
methyl (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 56605386
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134727148
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134727149
methyl (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138550396
methyl (4R)-4-[(3R,5S,7S,8S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162051373
methyl (4R)-4-[(3R,5S,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 45039786
methyl (4S)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897048
methyl 4-[(3R,10S,12S,13R)-7,12-dihydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 160829860
methyl (4R)-4-[(5R,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134779335
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate?
The IUPAC name of methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate (CID 59971516) is methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate.
What is the SMILES notation for methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate?
The canonical SMILES for methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate is COC(=O)CCC(C)[C@H]1CCCC2C3C(O)CC4CC(N)CC[C@]4(C)C3CC(O)[C@@]21C.
What is the InChIKey of methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate?
The InChIKey is DLJHDCLOZZUONQ-URGNMFQTSA-N. The full InChI is InChI=1S/C26H45NO4/c1-15(8-9-23(30)31-4)18-6-5-7-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,28-29H,5-14,27H2,1-4H3/t15?,16?,17?,18-,19?,20?,21?,22?,24?,25+,26-/m1/s1.
What are the key properties of methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate?
methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate has a molecular weight of 435.65 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,10aS,12aR)-8-amino-5,12-dihydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]pentanoate is sourced from PubChem (CID 59971516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).