2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 165014482) has the molecular formula C55H94O22 and a molecular weight of 1107.33 g/mol. Its IUPAC name is 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name	2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID	165014482
Molecular Formula	C55H94O22
Molecular Weight	1107.33 g/mol
Exact Mass	1106.62
IUPAC Name	2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES	CC1OC(OCC2OC(O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@@]4(C)[C@H](O)C[C@]4(C)[C@@H]([C@H](C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C)CC[C@@]54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1S/C55H94O22/c1-23(11-15-33(51(3,4)5)75-50-46(42(66)37(61)29(21-57)73-50)77-49-45(69)40(64)36(60)28(20-56)72-49)25-17-18-53(8)31-14-12-26-27(55(31,10)32(58)19-54(25,53)9)13-16-34(52(26,6)7)76-48-44(68)41(65)38(62)30(74-48)22-70-47-43(67)39(63)35(59)24(2)71-47/h12,23-25,27-50,56-69H,11,13-22H2,1-10H3/t23-,24?,25-,27-,28?,29?,30?,31+,32-,33?,34+,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,53+,54-,55+/m1/s1
InChIKey	KFCMWLWXZBVZHR-YSWCPHDWSA-N
XLogP	-0.93
TPSA	357.06 Å²
H-Bond Donors	14
H-Bond Acceptors	22
Rotatable Bonds	15
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.33
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 165014482) is 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is CC1OC(OCC2OC(O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@@]4(C)[C@H](O)C[C@]4(C)[C@@H]([C@H](C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C)CC[C@@]54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is KFCMWLWXZBVZHR-YSWCPHDWSA-N. The full InChI is InChI=1S/C55H94O22/c1-23(11-15-33(51(3,4)5)75-50-46(42(66)37(61)29(21-57)73-50)77-49-45(69)40(64)36(60)28(20-56)72-49)25-17-18-53(8)31-14-12-26-27(55(31,10)32(58)19-54(25,53)9)13-16-34(52(26,6)7)76-48-44(68)41(65)38(62)30(74-48)22-70-47-43(67)39(63)35(59)24(2)71-47/h12,23-25,27-50,56-69H,11,13-22H2,1-10H3/t23-,24?,25-,27-,28?,29?,30?,31+,32-,33?,34+,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,53+,54-,55+/m1/s1.

What are the key properties of 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

Where does this data come from?

All data for 2-[[6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,6-dimethylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 165014482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).