(6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione

C23H37N5O5 — CID 139553896

IUPAC(6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione
SMILESCC(C)C[C@@H]1NC(O)[C@H]([C@@H](C)O)NC2(CNC2)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C23H37N5O5/c1-13(2)8-17-21(32)26-18(9-15-4-6-16(30)7-5-15)20(31)25-12-23(10-24-11-23)28-19(14(3)29)22(33)27-17/h4-7,13-14,17-19,22,24,27-30,33H,8-12H2,1-3H3,(H,25,31)(H,26,32)/t14-,17+,18+,19+,22?/m1/s1
InChIKeyBSGYQZPVRFELPI-YUEWOODKSA-N
MW463.58 g/mol
LogP-1.45
Rot. Bonds5

About (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione

(6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione (PubChem CID 139553896) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione.

Molecular Properties

Compound Name(6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione
PubChem CID139553896
Molecular FormulaC23H37N5O5
Molecular Weight463.58 g/mol
Exact Mass463.28
IUPAC Name(6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione
SMILESCC(C)C[C@@H]1NC(O)[C@H]([C@@H](C)O)NC2(CNC2)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C23H37N5O5/c1-13(2)8-17-21(32)26-18(9-15-4-6-16(30)7-5-15)20(31)25-12-23(10-24-11-23)28-19(14(3)29)22(33)27-17/h4-7,13-14,17-19,22,24,27-30,33H,8-12H2,1-3H3,(H,25,31)(H,26,32)/t14-,17+,18+,19+,22?/m1/s1
InChIKeyBSGYQZPVRFELPI-YUEWOODKSA-N
XLogP-1.45
TPSA154.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 5-1.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione with MolForge

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Related Compounds

(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11250382
(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
CID 177445405
(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 162999804
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione?
The IUPAC name of (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione (CID 139553896) is (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione.
What is the SMILES notation for (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione?
The canonical SMILES for (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione is CC(C)C[C@@H]1NC(O)[C@H]([C@@H](C)O)NC2(CNC2)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione?
The InChIKey is BSGYQZPVRFELPI-YUEWOODKSA-N. The full InChI is InChI=1S/C23H37N5O5/c1-13(2)8-17-21(32)26-18(9-15-4-6-16(30)7-5-15)20(31)25-12-23(10-24-11-23)28-19(14(3)29)22(33)27-17/h4-7,13-14,17-19,22,24,27-30,33H,8-12H2,1-3H3,(H,25,31)(H,26,32)/t14-,17+,18+,19+,22?/m1/s1.
What are the key properties of (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione?
(6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione has a molecular weight of 463.58 g/mol, XLogP of -1.45, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentazaspiro[3.11]pentadecane-10,13-dione is sourced from PubChem (CID 139553896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).