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

C24H42N4O2 — CID 176519302

IUPAC1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine
SMILES[H]/N=C(\N)NCCON=CCC1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C[C@H]1O
InChIInChI=1S/C24H42N4O2/c1-23-9-3-4-19(23)18-6-5-17-14-21(29)16(15-24(17,2)20(18)7-10-23)8-11-28-30-13-12-27-22(25)26/h11,16-21,29H,3-10,12-15H2,1-2H3,(H4,25,26,27)/t16?,17-,18+,19+,20+,21-,23+,24+/m1/s1
InChIKeyIBBZANQFDIXIIV-MSCNJTRMSA-N
MW418.63 g/mol
LogP3.88
Rot. Bonds6

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

1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine (PubChem CID 176519302) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine.

Molecular Properties

Compound Name1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine
PubChem CID176519302
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine
SMILES[H]/N=C(\N)NCCON=CCC1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C[C@H]1O
InChIInChI=1S/C24H42N4O2/c1-23-9-3-4-19(23)18-6-5-17-14-21(29)16(15-24(17,2)20(18)7-10-23)8-11-28-30-13-12-27-22(25)26/h11,16-21,29H,3-10,12-15H2,1-2H3,(H4,25,26,27)/t16?,17-,18+,19+,20+,21-,23+,24+/m1/s1
InChIKeyIBBZANQFDIXIIV-MSCNJTRMSA-N
XLogP3.88
TPSA103.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

1-[2-[(E)-[(E)-3-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylprop-2-enylidene]amino]oxyethyl]guanidine
CID 176519296
1-[2-[5-[(3S,5R,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl]penta-2,4-dienylideneamino]oxyethyl]guanidine
CID 176548046
1-[2-[(E)-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylideneamino]oxyethyl]guanidine
CID 176525552
(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
(2R,5S,8S,9S,10S,13S,14S)-3-chloro-10,13-dimethyl-2-prop-2-enyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 70572439
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
1-[2-[2-[[(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]butylideneamino]oxyethyl]guanidine
CID 176533305
1-[2-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]oxyethyl]guanidine
CID 176525557
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99575016
(3S,5R,8S,9S,10S,13S,14S)-3-[3-(4-aminobutoxyimino)prop-1-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 173317038

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine?
The IUPAC name of 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine (CID 176519302) is 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine.
What is the SMILES notation for 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine?
The canonical SMILES for 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine is [H]/N=C(\N)NCCON=CCC1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C[C@H]1O.
What is the InChIKey of 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine?
The InChIKey is IBBZANQFDIXIIV-MSCNJTRMSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-23-9-3-4-19(23)18-6-5-17-14-21(29)16(15-24(17,2)20(18)7-10-23)8-11-28-30-13-12-27-22(25)26/h11,16-21,29H,3-10,12-15H2,1-2H3,(H4,25,26,27)/t16?,17-,18+,19+,20+,21-,23+,24+/m1/s1.
What are the key properties of 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine?
1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine has a molecular weight of 418.63 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]ethylideneamino]oxyethyl]guanidine is sourced from PubChem (CID 176519302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).