2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid

C38H56O5 — CID 135164038

IUPAC2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid
SMILESCC1(C)CCC[C@]2(C)OC3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@]4(C)c6c(C(O)C(=O)O)ccc(O)c6CC54)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H56O5/c1-33(2)15-8-16-38(7)25(33)11-18-36(5)27-12-17-35(4)26(34(27,3)20-14-29(36)43-38)13-19-37(6)28(35)21-23-24(39)10-9-22(30(23)37)31(40)32(41)42/h9-10,25-29,31,39-40H,8,11-21H2,1-7H3,(H,41,42)/t25-,26?,27?,28?,29?,31?,34+,35+,36-,37-,38-/m0/s1
InChIKeyNAKUKBFDSKFFRM-JNPRHXAESA-N
MW592.86 g/mol
LogP8.34
Rot. Bonds2

About 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid

2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid (PubChem CID 135164038) has the molecular formula C38H56O5 and a molecular weight of 592.86 g/mol. Its IUPAC name is 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid
PubChem CID135164038
Molecular FormulaC38H56O5
Molecular Weight592.86 g/mol
Exact Mass592.41
IUPAC Name2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid
SMILESCC1(C)CCC[C@]2(C)OC3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@]4(C)c6c(C(O)C(=O)O)ccc(O)c6CC54)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H56O5/c1-33(2)15-8-16-38(7)25(33)11-18-36(5)27-12-17-35(4)26(34(27,3)20-14-29(36)43-38)13-19-37(6)28(35)21-23-24(39)10-9-22(30(23)37)31(40)32(41)42/h9-10,25-29,31,39-40H,8,11-21H2,1-7H3,(H,41,42)/t25-,26?,27?,28?,29?,31?,34+,35+,36-,37-,38-/m0/s1
InChIKeyNAKUKBFDSKFFRM-JNPRHXAESA-N
XLogP8.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid with MolForge

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Related Compounds

[(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] hydrogen sulfate
CID 23427486
sodium [(5aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-6-yl] sulfate
CID 23427485
[(3S,3aR,5aS,10aR,10bS)-5a,10b-dimethyl-3-[(1S,3S,6S,7R,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate
CID 162991853
disodium;[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate
CID 21145915
(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 23725943
(4aS,6aR,11aS,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aS,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aS,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aS,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aR,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 160698300
5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol
CID 586080
[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate
CID 162888636
(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 163048111
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid
CID 59624189
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid (CID 135164038) is 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid is CC1(C)CCC[C@]2(C)OC3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@]4(C)c6c(C(O)C(=O)O)ccc(O)c6CC54)[C@]3(C)CC[C@@H]12.
What is the InChIKey of 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid?
The InChIKey is NAKUKBFDSKFFRM-JNPRHXAESA-N. The full InChI is InChI=1S/C38H56O5/c1-33(2)15-8-16-38(7)25(33)11-18-36(5)27-12-17-35(4)26(34(27,3)20-14-29(36)43-38)13-19-37(6)28(35)21-23-24(39)10-9-22(30(23)37)31(40)32(41)42/h9-10,25-29,31,39-40H,8,11-21H2,1-7H3,(H,41,42)/t25-,26?,27?,28?,29?,31?,34+,35+,36-,37-,38-/m0/s1.
What are the key properties of 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid?
2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid has a molecular weight of 592.86 g/mol, XLogP of 8.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(1R,5S,14R,18S,21S,26S)-10-hydroxy-1,5,14,18,22,22,26-heptamethyl-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-7-yl]acetic acid is sourced from PubChem (CID 135164038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).