1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C28H45NO6 — CID 85209979

IUPAC1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)=O)CC(O)C43O)C2)OC(C)C1N
InChIInChI=1S/C28H45NO6/c1-15(30)21-13-23(31)28(32)20-7-6-17-12-18(35-24-14-22(33-5)25(29)16(2)34-24)8-10-26(17,3)19(20)9-11-27(21,28)4/h6,16,18-25,31-32H,7-14,29H2,1-5H3
InChIKeySFUVPIJMDPWZBZ-UHFFFAOYSA-N
MW491.67 g/mol
LogP3.10
Rot. Bonds4

About 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 85209979) has the molecular formula C28H45NO6 and a molecular weight of 491.67 g/mol. Its IUPAC name is 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID85209979
Molecular FormulaC28H45NO6
Molecular Weight491.67 g/mol
Exact Mass491.32
IUPAC Name1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)=O)CC(O)C43O)C2)OC(C)C1N
InChIInChI=1S/C28H45NO6/c1-15(30)21-13-23(31)28(32)20-7-6-17-12-18(35-24-14-22(33-5)25(29)16(2)34-24)8-10-26(17,3)19(20)9-11-27(21,28)4/h6,16,18-25,31-32H,7-14,29H2,1-5H3
InChIKeySFUVPIJMDPWZBZ-UHFFFAOYSA-N
XLogP3.10
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 162903728
[17-acetyl-14-hydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 85229758
[17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 163034962
[17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 91416903
[(3S,10R,12R,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 24856693
1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 72782800
(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol
CID 162890041
2-[6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
CID 162918464
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
CID 163186609
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 10772577
1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163067446
1-[11,12,14-trihydroxy-3-[4-methoxy-5-[4-methoxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 75110982

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 85209979) is 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)=O)CC(O)C43O)C2)OC(C)C1N.
What is the InChIKey of 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is SFUVPIJMDPWZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO6/c1-15(30)21-13-23(31)28(32)20-7-6-17-12-18(35-24-14-22(33-5)25(29)16(2)34-24)8-10-26(17,3)19(20)9-11-27(21,28)4/h6,16,18-25,31-32H,7-14,29H2,1-5H3.
What are the key properties of 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 491.67 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 85209979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).