2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine

C26H45N3O — CID 44605340

IUPAC2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23C)[C@H]1CN=C(N)N
InChIInChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29)/t17-,18-,19+,20-,21+,24+,25-,26-/m0/s1
InChIKeyYFYZOMDKMZGTIY-SDIHUKMBSA-N
MW415.67 g/mol
LogP4.86
Rot. Bonds2

About 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine

2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine (PubChem CID 44605340) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine
PubChem CID44605340
Molecular FormulaC26H45N3O
Molecular Weight415.67 g/mol
Exact Mass415.36
IUPAC Name2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23C)[C@H]1CN=C(N)N
InChIInChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29)/t17-,18-,19+,20-,21+,24+,25-,26-/m0/s1
InChIKeyYFYZOMDKMZGTIY-SDIHUKMBSA-N
XLogP4.86
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine with MolForge

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Related Compounds

[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
(2S,4aR,5S,8aR)-5-benzyl-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11220259
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
1,1,4a-trimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162893438
(2S)-2-[[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 163037353
2-[[(1R,4aR,4bS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 10045716
(1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 102293888
5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162935305

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine?
The IUPAC name of 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine (CID 44605340) is 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine.
What is the SMILES notation for 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine?
The canonical SMILES for 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine is C=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23C)[C@H]1CN=C(N)N.
What is the InChIKey of 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine?
The InChIKey is YFYZOMDKMZGTIY-SDIHUKMBSA-N. The full InChI is InChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29)/t17-,18-,19+,20-,21+,24+,25-,26-/m0/s1.
What are the key properties of 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine?
2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine has a molecular weight of 415.67 g/mol, XLogP of 4.86, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4aS,4bS,6aS,10R,10aS,10bS,12aS)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methyl]guanidine is sourced from PubChem (CID 44605340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).